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• Plectranthus is a well-known genus for their diverse medicinal properties. • This review provides phytochemical constituent, IUPAC nomenclature, molecular formula and weight, chemical structure of the genus Plectranthus. • Antioxidant, anti-inflammatory, anticancer activities and future perspectives are discussed. Plectranthus is the third largest genus of the family Lamiaceae with long history in traditional medicine. It has been used for the treatment of diverse diseases around the world. The phytochemical studies of this genus show that they are rich in secondary metabolites such as diterpenes, monoterpenes, sesquiterpenes, flavonoids, phenolic compounds, quinone and long-chain alkylcatechol. The reports of the various researchers on the phytochemical and pharmaceutical activities shows that it possesses profuse number of biological activities such as antibacterial, antifungal, antioxidant, anti-inflammatory, antidiabetic, antiurolithiactic, anthelminthic, analgesics, anticancer and larvicidal properties. In order to bridge the insufficient knowledge about phytochemistry and pharmacological activities of the genus, this study provides information about the phytochemical constituent, IUPAC nomenclature, molecular formula, molecular weight, chemical structure of about 298 phytocompounds and biological activity of several bioactive compounds. Even though this genus is explored with sizeable pharmacological activities, still many undescribed traditional and therapeutic properties prevail. The foremost purpose of this is study to reveal the knowledge gap, stimulate research attention and untangle opportunity in the field of drug discovery. This copious information about the pharmaceutical potential of this genus may pave the way for the researchers to discover beneficial drug for the human welfare. However, several species of Plectranthus are not covered for the pharmacological survey and pharmaceutical assay. [ABSTRACT FROM AUTHOR]

In this paper, twelve strengthened, and one un-strengthened reinforced concrete (RC) beams were experimentally and numerically investigated in flexure. The strengthened RC beams were upgraded with steel or glass fiber reinforced polymer (GFRP) in the form of side-near surface mounted (SNSM) reinforcement. The tested parameters were the SNSM bar diameter, adhesive materials, SNSM end conditions, and materials of strengthening bars. The three-dimensional elastic-plastic finite element program (ABAQUS) was utilized to simulate numerically the tested beams in the experimental program. Finally, a parametric study was numerically conducted to show the effect of different parameters of the SNSM technique on the flexural response of the strengthened beams. The experimental findings demonstrated that the RC beams strengthened with SNSM steel bars generally had higher load capacity than those strengthened with GFRP. Bent ends of the SNSM steel bars were more efficient than in SNSM GFRP bars or end anchorage by GFRP sheets. The load-carrying capacity enhancement for strengthened beams with SNSM steel bars (10 and 12 mm in diameter) having end anchorage (wrapped by CFRP sheets) was 212.6% and 234.7% compared to the unstrengthened beam. In contrast, the enhancement decreased from 184.5 to 145% and 160.5 to 158.3% as the bond material changed from epoxy to grout for the beams strengthened by 10 mm and 12 mm diameters of SNSM steel bars, respectively. The numerical and experimental findings were in close agreement. • RC beams strengthened with SNSM steel bars had load capacity than those with GFRP. • Bent ends of the SNSM steel bars were more efficient than in SNSM GFRP bars. • The numerical and experimental findings were in close agreement. [ABSTRACT FROM AUTHOR]

Electrocatalytic destruction of per- and polyfluoroalkyl substances (PFAS) is an emerging approach for treatment of PFAS-contaminated water. In this study, a systematic ab initio investigation of PFAS adsorption on Ni, a widely used electrocatalyst, was conducted by means of dispersion-corrected Density Functional Theory (DFT) calculations. The objective of this investigation was to elucidate the adsorption characteristics and charge transfer mechanisms of different PFAS molecules on Ni surfaces. PFAS adsorption on three of the most thermodynamically favorable Ni surface facets, namely (001), (110), and (111), was investigated. Additionally, the role of PFAS chain length and functional group was studied by comparing the adsorption characteristics of different PFAS compounds, namely perfluorooctanesulfonic acid (PFOS), perfluorooctanoic acid (PFOA), perfluorobutanesulfonic acid (PFBS), and perfluorobutanoic acid (PFBA). For each PFAS molecule-Ni surface facet pair, different adsorption configurations were considered. Further calculations were carried out to reveal the effect of solvation, pre-adsorbed atomic hydrogen (H), and surface defects on the adsorption energy. Overall, the results revealed that the adsorption of PFAS on Ni surfaces is energetically favorable, and that the adsorption is primarily driven by the functional groups. The presence of preadsorbed H and the inclusion of solvation produced less exothermic adsorption energies, while surface vacancy defects showed mixed effects on PFAS adsorption. Taken together, the results of this study suggest that Ni is a promising electrocatalyst for PFAS adsorption and destruction, and that proper control for the exposed facets and surface defects could enhance the adsorption stability. [Display omitted] • Ab initio investigation of PFAS adsorption on Ni. • Role of PFAS chain length and functional group was studied. • Results revealed that PFAS adsorption on Ni is driven by the functional groups. • Preadsorbed H and solvation produced less exothermic adsorption. • Surface vacancy defects showed mixed effects on PFAS adsorption. [ABSTRACT FROM AUTHOR]

We report here our synthetic approach to acetylenic esters of six different steroids. The use of flash vacuum pyrolysis (FVP) is a very appealing tool for the acetylenic moiety to efficiently cyclize and rearrange which allows access to medicinally and pharmaceutically valuable products. Each substrate was subjected to FVP. The products were analyzed, identified and characterized. Acetylenic esters of aromatic steroids resulted in 2 H -cyclohepta[ b ]furan-2-one, and 2 H -chromen-2-one derivatives, while aliphatic esters afforded unsaturated polycyclic hydrocarbons via elimination of propiolic acid. [Display omitted] • Acetylenic aromatic steroid esters react via carbene insertion reactions. • FVP of steroid esters provides direct access to prepare interesting fused steroid derivatives. • Acetylenic aliphatic steroid esters undergo elimination reaction via six-membered transition state. [ABSTRACT FROM AUTHOR]

[Display omitted] • Pd2+ and VO2+-complexes of succinyldihydrazone derivative are synthesized and characterized. • VO-catalyst exhibits higher catalytic potential than that of Pd-catalyst in the oxidation of sulfides. • The antimicrobial and anticancer potential of M−complexes and their ligand are examined. • Their binding to ct DNA is examined via UV–Visible spectroscopy and hydrodynamic measurements. According to the significant role of transition metals in their metallo-organic frameworks catalytically and biologically, two new dinuclear homoleptic complexes of Pd2+ and VO2+ ions (PdLC 2 and VOLC 2 , respectively) with succinyl dihydrazone diisatin ligand (H 2 LC 2) were constructed. The effect of the M2+ ion type was distinguished in the productive redox protocol of diphenyl sulfide (DiPhS) and methylphenyl sulfide (MePhS) within H 2 O 2. Considerable productivity was assigned by the yielding percentages of diphenyl sulfoxide (DiPhSO) and methylphenyl sulfoxide (MePhSO) (the mono-oxo-selective product) catalyzed by PdLC 2 or VOLC 2 , in which VOLC 2 catalyst exhibited little more classified efficiency than that of PdLC 2 , referring to the progressed redox potential of V4+ ion in VOLC 2 catalyst. Their biological performance was recorded based on their inhibited potential against the growing power of some cancer/normal cells of humans, bacteria, as well as, fungi. The bio-studies appointed the role and job of M2+ ion (Pd2+ or VO2+ ion) in its chelated MLC 2 complex over the free ligand, H 2 LC 2. Moreover, their interacted modes with ct DNA (i.e. calf thymus DNA) were examined via the viscometries and spectrophotometric titration. Since the two chelates (PdLC 2 and VOLC 2) represented an attractive performance for the inhibited action for the current microorganisms and the cancer cell lines of humans' growth over the free H 2 LC 2 ligand. PdLC 2 and VOLC 2 complexes displayed an appreciable reaction with ct DNA more than that of their free organo-ligand H 2 LC 2. From the binding constant (K b) and Gibb's free energy (Δ G b ≠) values, both PdLC 2 and VOLC 2 exhibited more binding interaction within ct DNA than that of the H 2 LC 2 ligand, with the progressed Lewis acidity, electronegativity, and lipophilic feature (hydrophobicity). [ABSTRACT FROM AUTHOR]

The relationship between GEMIN4 genetic variants and cancer, especially bladder carcinoma (BLCA), has been explored without conclusive results. This study aims to elucidate the link between GEMIN4 polymorphisms and BLCA susceptibility through genetic analyses, bioinformatics, and molecular dynamics (MD) simulations. A cohort of 249 participants (121 BLCA patients and 128 unrelated controls) was enrolled. PCR was employed for allelic discrimination of GEMIN4 variants, followed by subgroup stratification, haplotype analyses, structural prediction using the AlphaFold2 prediction tool, subsequent MD simulations, structural analysis, and residue interaction mapping using Desmond, UCSF ChimeraX, and Cytoscape softwares. The rs.2740348*G variant demonstrated a protective role against BLCA in allelic (OR = 0.55, p = 0.002) and recessive (OR = 0.54, p = 0.017) models, whereas the rs.7813*T variant increased BLCA risk under the recessive model (OR = 1.90, p = 0.019). Haplotype analysis revealed a significant association between GEMIN4 haplotype (rs.2740348*C/rs.7813*T) with increased BLCA risk (OR = 2.01, p = 0.004). Univariate analysis revealed associations of the variants with albumin levels and absolute neutrophil count in BLCA patients. Pathogenicity evaluation categorized p.Gln450Glu as neutral and p.Arg1033Cys as deleterious. MD simulations revealed structural alterations and conformational shifts in the GEMIN4 protein induced by the Glu450 and Cys1033 mutations. The study highlights the dual role of GEMIN4 variants in BLCA susceptibility, with rs.2740348 conferring protection and rs.7813 increasing risk. The Glu450 residue positively impacted protein stability, while Cys1033 had a detrimental effect on protein function. These findings underscore the significance of GEMIN4 variants in BLCA susceptibility and pave the way for future diagnostic and therapeutic initiatives. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • O = V4+ and O = Zr4+-complexes of malonyldihydrazone derivative are synthesized and characterized. • The antimicrobial (bacteria and fungi) and anticancer potential of MO-complexes and their ligand are examined. • Their binding to ct DNA is examined via UV–Visible spectroscopy and hydrodynamic measurements. • O = V4+ and O = Zr4+-complexes more biological reactivity over their free ligand based on Tweedy's chelation theory. • Their catalytic reactivity was examined in the thiophene oxidation with H 2 O 2 , in which they assigned high catalytic performance. Bis -tridentate diisatin malonyldihydrazone ligand, H 2 Lhm, was prepared from the condensed reaction of isatin with malonic dihydrazide. Its ligandated coordination features were explored from its reactivity towards VO2+ and ZrO2+ ions forming two novel complexes of dinuclear homoleptic design (VOLhm and ZrOLhm, respectively). Elucidation of their chemical structures was formulated within various available spectroscopic ways, besides EA (the elemental analyses), conductivity measurements, and magnetic characteristics. Their bio-accomplishment was evaluated depending on their inhibited action against the growing ability of some well-known bacteria, fungi, and cancer/normal cells of human. The biological results appointed the employed role of VO2+ or ZrO2+ ion in its chelated complex over the free ligand, H 2 Lhm. Their binding mode with ct DNA (i.e. calf thymus DNA) was examined within the viscometric and spectrophotometric titration. VOLhm and ZrOLhm represented a fascinating role in the inhibition of the current microorganisms and the human cancer-normal strains' growth over H 2 Lhm. VOLhm and ZrOLhm exhibited a notable interaction with ct DNA more than that of their H 2 Lhm ligand. From the values of binding constant (K b = 16.36 and 14.49 × 107 mol−1 dm3) and Gibb's free energy (Δ G b ≠ = −47.21 and −44.16 kJ mol−1), VOLhm displayed more bio-action within ct DNA than ZrOLhm and H 2 Lhm, referring to the role of VO2+ ion with high redox potential enhancing the bio-reactivity of VOLhm. The catalytic behavior of VOLhm and ZrOLhm was given within the oxidation of thiophene (as a desulfurization process), homogeneously using H 2 O 2. The oxidation optimization was enhanced depending on the type of O = M4+ ion in its complex catalyst (through 4 h at 30 °C with 60% yielding of monooxo-product using VOLhm and 4 h and 40 °C with 53% using ZrOLhm). [ABSTRACT FROM AUTHOR]

This study aimed to evaluate the beneficial role of chamomile essential oil in improving productive and reproductive performances, egg quality, and blood metabolites and reducing the toxic effect of Ochratoxin A (OTA) in quail breeder's diets. A total of 144 mature quails, 8 wk old, were divided into 6 groups. The treatments were: G1 (the control), G2 (supplemented with OTA 1 mg/kg diet), G3 (supplemented with chamomile oil 0.5 g/kg diet), G4 (supplemented with chamomile oil 1 G/kg diet), G5 (supplemented with OTA 1 mg/kg diet + chamomile oil 0.5 g/kg diet), and G6 (supplemented with OTA 1 mg/kg diet + chamomile oil 1 g/kg diet). The OTA administration alone significantly decreased egg production and mass in quail breeders (P < 0.0001). Moreover, poor feed conversion ratio (FCR), fertility percentage (P < 0.0001), and hatchability percentage (P < 0.0009) were recorded. A significant decline (P < 0.05) in the levels of serum protein (total protein and globulin) was also recorded in OTA-contaminated groups, along with elevated serum levels of liver enzymes such as alanine transaminase (ALT) and Aspartate transaminase (AST) and kidney function test as urea and creatinine levels (P < 0.05). Ochratoxin A-contaminated feed resulted in a significant elevation (P < 0.05) in total cholesterol (TC), triglyceride (TG), low-density lipoprotein (LDL), and very low-density lipoprotein (VLDL), along with a significant reduction (P < 0.05) in antioxidant status and immunological response. The supplementation of chamomile essential oil, either 0.5 g/kg or 1g/kg, to the basal diet or OTA-supplemented feed, revealed a significant increase in hatchability %, fertility, egg mass, and egg production and better FCR, egg quality, and immunological status when compared to OTA only. Moreover, chamomile essential oil supplementation improves liver and kidney function markers, decreases LDL, VLDL), TG, and TC. Along with a significant increase (P < 0.05) in terms of antioxidant status as glutathione peroxidase enzyme (GPX), total antioxidant capacity (TAC), and superoxide dismutase (SOD) and significantly (P < 0.05) improves immunological response as IgM, IgG, lysozyme and complement 3. In summary, chamomile oil supplementation, either separate or combined with OTA, reduced the adverse effects of OTA and led to improved productive and reproductive performance, egg quality, and blood metabolites in Japanese quail breeders. [ABSTRACT FROM AUTHOR]

[Display omitted] • Nanocomposite of ZnO/TiO 2 coated by a mononuclear copper (II) di-Schiff base complex (Cu(LAm) 2) was synthesized. • Characterizations of ZnO/TiO 2 and Cu(LAm) 2 @ZnO/TiO 2) nanocomposites were investigated. • The antimicrobial reactivity were examined for both materials and their supports (HLAm and TiO 2 /ZnO). • DNA interaction was studied by electrophoresis technique. Treatment of 2-((4-hydroxybenzylidene)amino)phenol (HLAm) with Cu(II) ion of 2: 1 stoichiometric ratios, respectively, produced copper (II) di-Schiff base complex (Cu(LAm) 2). HLAm and Cu(LAm) 2 were characterized by using different spectroscopic tools (UV–Vis., IR, and mass spectra), and by CHN percentage analyses (EA). Cu(LAm) 2 was appended on the core/shell of zinc oxide and titanium oxide (TiO 2 /ZnO nanostructured species) within the deprotonated p -hydroxy group of the coordinated ligand. Various analytical tools were demonstrated to distinguish the internal structure and morphological features of the immobilized Cu-complex on TiO 2 /ZnO (Cu(LAm) 2 @TiO 2 /ZnO), as nanocomposite species using XRD, FESEM, HRTEM, IR and EDS spectra, furthermore with thermogravimetric analyses (TGA). TiO 2 was prepared from natural sources (Saussurea costus). For the therapeutic interest, the antimicrobial action of HLAm, Cu(LAm) 2 , TiO 2 /ZnO, Cu(LAm) 2 , and Cu(LAm) 2 @TiO 2 /ZnO against the growth of some common bacteria and fungi were examined. Cu(LAm) 2 and Cu(LAm) 2 @TiO 2 /ZnO displayed the highest action for the inhibition of their growth. The higher action of Cu(LAm) 2 and Cu(LAm) 2 @TiO 2 /ZnO over the free ligand HLAm and TiO 2 /ZnO core/shell was built on the behavior of Cu2+ ion in Schiff base coordination compound (Tweedy's chelation effect). Their reactivity with Genomic DNA was estimated within electrophoresis. As a biomedical candidate, Cu(LAm) 2 and the immobilized Cu(LAm) 2 on TiO 2 /ZnO nanoparticles could undergo further medicinal investigations according to the antimicrobial observations. [ABSTRACT FROM AUTHOR]

Inflammatory bowel disease (IBD) patients frequently suffer from depressive disorders as well. The present study was carried out to explore whether treatment with a standardized rice bran extract (RBE) could affect depression-like behavior in rats with dextran sulfate sodium (DSS)-induced colitis. Male Wistar rats were treated with RBE (100 mg/kg/day; p.o.) for 2 weeks. During the second week, colitis was induced by feeding the rats with 5 % (w/v) DSS in drinking water. RBE protected against DSS-induced body weight loss as well as against the macro- and microscopic inflammatory changes of the colon. Additionally, RBE mitigated DSS-induced dysregulation in blood–brain barrier tight junctional proteins, preserved the hippocampal histopathological architecture and improved the animal behavior in the forced swimming test. This was associated with modulation of hippocampal oxidative stress marker; GSH as well as hippocampal pro-inflammatory mediators; NF-ĸB and IL-1β. Treatment with RBE also led to a profound increase in the hippocampal levels of Sirt1, PGC-1α, Nrf2, and HO-1, which were drastically dropped by DSS. In conclusion, the study revealed the protective effect of RBE against DSS-induced depressive-like behavior through modulation of different parameters along the gut-brain axis and up-regulated the Sirt1/PGC-1α/Nrf2/HO-1 signaling pathway. [Display omitted] • Rice bran extract (RBE) mitigates DSS-induced depressive-like behavior. • RBE prevented DSS-induced disruption of blood-brain barrier. • RBE mitigates DSS-induced neuronal oxidative stress and inflammation. • RBE modulates different parameters along the gut-brain axis. • RBE up-regulates hippocampal Sirt1/PGC-1α/Nrf2/HO-1 signaling pathway. [ABSTRACT FROM AUTHOR]

Chordoid glioma (CG) is a rare WHO Grade II neoplasm of the anterior third ventricle. We report two cases of CG with new presentation in terms of histopathology and location: a case of CG with osseous metaplasia evident on imaging, and another CG, unusually located in the posterior portion of the third ventricle. [ABSTRACT FROM AUTHOR]

Iron/steel making industry is a weed that produces large quantities of slag and dust. The objective of the present study was to develop a procedure for obtaining and characterizing photocatalysts derived from this waste for chromium remediation. The MCM-41 was synthesized via sodium silicate (Na 2 SiO 3) derived from Blast Furnace Slag (BFS), and ZnO and ZnS were synthesized based on zinc extracted from Electric Arc Furnace Dust (EAFD). Subsequently, ZnO/ZnS were sono-chemically loaded on the MCM-41 and were tested for the Cr (IV) photoreduction. The resultant ZnO, ZnS, MCM-41, and composites were characterized by X-ray diffraction (XRD), Energy-dispersive X-ray spectroscopy (EDX), N2adsorption–desorption isotherms, Fourier-transform infrared (FT-IR) spectrometry, Dynamic Light scattering, and Transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS). A regular hexagonal structure of typical mesoporous MCM-41 had been proven by small-angle XRD, HRTEM, and N2 adsorption–desorption. The photoreduction activity of ZnS–ZnO/MCM-41 nanocomposite has obvious efficiency compared to ZnO and ZnO/MCM-41, achieving a 94% photoreduction of Cr (VI) in 180 min under UV irradiation. The slight activity loss after 4 cycles (84.7%) reveals the good photoreduction properties of catalysts. Based on these results, ZnS–ZnO/MCM-41 composite material seems to be high efficiency, green, stable, environment, and economical alternative to be used as a photocatalyst for the reduction of Cr (VI). [Display omitted] [ABSTRACT FROM AUTHOR]

• The fragility of leathers is caused by different improper environmental conditions. • Molecular modeling showed good prediction for the application efficiency of PA6 in the consolidation of leathers. • The advantages of polyamide 6 make it suitable for the consolidation of fragile leather. • Some physical characteristics of leather were used for the evaluation of polyamide 6. • 2% and 3% polyamide 6 can be safely applied to historical leathers. This study aims to determine the efficiency of Polyamide 6 in consolidating fragile vegetable-tanned leather artifacts. Through two proposed interaction strategies, molecular modeling calculations demonstrated how the proposed polyamide 6 structure can protect vegetable-tanned leather from deteriorating environmental conditions. The total dipole moment was calculated as a potential descriptor of structure reactivity, and all of PA6 and the two proposed interaction models reveal poor reactive behavior when compared to pristine structures, confirming its capabilities as a protective layer. Furthermore, electrostatic potential maps were created to enhance PA6′s ability to safeguard leather artifacts and transform them into neutral, non-reactive substances. It was also created new vegetable-tanned leather prototypes. Polyamide 6 was produced in various concentrations and impregnated into the aged untreated samples. The evaluation process used some physical qualities (digital and scanning electron microscopes, color change, water absorption, and water vapor permeability). All examinations and investigations revealed that 2% and 3% concentrations produced the best results, while the concentration of 5% produced the worst. As a result, this study suggests employing 2% and 3% concentrations to treat historical and archaeologically fragile vegetable-tanned leather objects. [Display omitted] [ABSTRACT FROM AUTHOR]

Asphalt mixture performance is attributed to morphological interlocking and physiochemical interaction between binder and aggregate. Many studies fostered the adhesion and bonding characteristics of many binders without conferring the interfacial interaction. To realistically understand the binder cohesion strength, this study investigates the impact of interfacial interaction on the binder colloid structure. An innovative experimental method was developed using the pull-off and gel permeation chromatography tests to investigate the binder/aggregate interface interaction from molecular and mechanical standpoints. The results showed success for the developed method to pursue the mechanism of the binder/aggregate interface interaction and evaluate the resulting molecular diffusion. Two mechanisms were distinguished for molecular diffusion, depending on the percentage of light components. The abundant light components can mobilize the heavy fractions, whereas binder colloids with limited light components have a molecular diffusion for light fractions only. The binder film portion near the aggregate surface has higher cohesion strength than the upper portion, where a strong correlation was proven between the decrease in the cohesion strength and the molecular diffusion due to the interfacial interaction. A robust prediction model with R2 of 0.90 was developed for the binder cohesion strength, where both the molecular composition and the molecular mobility due to interfacial interaction have significant impacts. As the accretion of heavy fractions strengthens the cohesion strength, the molecular diffusion mechanism, which mobilizes the heavy fractions toward the interface, further improves the cohesion strength of the binder film portion near the interface. • Interfacial interaction changes the molecular structure of the binder film. • Molecular diffusion mechanism depends on binder molecular composition. • Binder cohesion decreases with the film thickness due to interfacial interaction. • Binder cohesion is correlated to molecular composition and diffusion. • RAP binder addition undermines molecular diffusion under interfacial interaction. [ABSTRACT FROM AUTHOR]

Depression is one of the common neurological comorbidities in patients with inflammatory bowel disease (IBD). The current study aimed to investigate the potential impact of niacin on colitis-induced depressive-like behavior in rats. Animals were given 5 % dextran sulfate sodium (DSS) in drinking water for one week to induce colitis. Niacin (80 mg/kg), with or without mepenzolate bromide (GPR109A blocker), was administered once per day throughout the experimental period. Rats were tested for behavioral changes using open field and forced swimming tests. Niacin significantly ameliorated DSS–induced behavioral deficits and alleviated macroscopic and microscopic colonic inflammatory changes. It also augmented the hippocampal levels of ZO-1, occludin, and claudin-5 proteins, indicating the ability of niacin to restore the blood-brain barrier (BBB) integrity. Moreover, niacin decreased hippocampal IL-1ꞵ and NF-ĸB contents but increased GSH, Sirt-1, Nrf-2, HO-1 concentrations. All these beneficial effects were partially abolished by the co-administration of mepenzolate bromide. The neuroprotective effect of niacin against DSS-induced depressive-like behavior was partially mediated through GPR109A-mediated mechanisms. Such mechanisms are also involved in modulating neuronal oxidative stress and inflammation via Sirt-1/Nrf-2/HO-1 signaling pathways. [Display omitted] [ABSTRACT FROM AUTHOR]

In the current paper, a numerical model was designed using COMSOL Multiphysics software based on experimental results to predict Nusselt number of TiO 2 , ZnO and Ag water-based nanofluids in helical coil under isothermal boundary conditions. All Nusselt number data extracted from the model were compared with experimental data to validate the model and the results showed that the model gives good accuracy and the model could be used to predict non-experimental data. Root Mean Square Error (RMSE) was calculated to evaluate model accuracy and the results were 4.35, 2.40 and 2.53 for TiO 2 /water, Ag/water and ZnO/water respectively. The model was used to predict non-experimental data and the results were logically predicted compared with experimental data and the model was proven to be sufficient for predicting non-experimental data. Model results were compared with two types of artificial neural networks predicting Nusselt number Feed Forward Neural Network (FFNN) and Generalized Regression Neural Network (GRNN). The deviation between predicted data and experimental data was calculated and the results indicated that GRNN network has the highest accuracy with maximum deviations of +0.02% & −0.3% while the COMSOL model has a maximum deviation of +4.5% & −5.9% and finally FFNN network +8.9% & −5.7%. [ABSTRACT FROM AUTHOR]

Two novel divalent bimetallic complexes were constructed from the complexation of O=V4+ and Zn2+ ions (VOL and ZnL), respectively, with diisatin oxalyldihydrazone ligand (H 2 L). Various spectroscopic tools were used to confirm their chemical structures (FT-IR, NMR, EI-Mass, and electronic spectra), besides, elemental analyses and conductivity features. To estimate the role of divalent metal ions in their coordination compound for developing their bio-reactivity, the free ligand H 2 Lox, and its complexes (VOL and ZnL) were employed spectroscopic investigations against the growth of some microbial series (fungi and bacteria) and also against three human cancer/normal cells. Furthermore, their interaction behavior against calf thymus DNA (ct DNA) was studied through viscometric and spectrophotometric studies to discover the role of O=V4+ and Zn2+ ions to determine the mode of binding with ct DNA. The inhibiting effect of H 2 L, VOL, and ZnL versus the titled microbial (bacterial and fungal) was built upon their inhibited zone areas in mm and the MIC concentrations in μM. Their action against the three human cancer cells' growth was evaluated by IC 50 values in μM and the selectivity index in percentage. Both VOL and ZnL complexes exhibited an amazing series with three human cancer cell growth (according to the zone values in mm of inhibition, MIC in μM, and IC 50 values in μM) compared to those of their uncoordinated H 2 L ligand. VOL demonstrated a distinguished interacting behavior with ct DNA more than that interaction of ZnL depending on the variation of the central metal ion chemical features. Within the covalent and non-covalent interaction modes, the interaction binding between H 2 L, VOL, and ZnL with ct DNA was discussed based on the electronic spectroscopic observation. • M2+-complexes (VO2+ and Zn2+) of oxalyldihydrazone diisatin derivative were synthesized and characterized. • The antimicrobial (bacteria and fungi) and anticancer potential of M2+-complexes and their ligand was examined. • Their binding to ct DNA is examined via UV–Visible spectroscopy and hydrodynamic measurements. • M2+-complexes represented more biological reactivity over their free ligand based on Tweedy's chelation theory. • The high lipophilicity and electronegativity of VO-complex support its more enhanced biological action over Zn-complex. [ABSTRACT FROM AUTHOR]

Synthesis and flash vacuum pyrolysis (FVP) of acetylenic esters and ethers of paracetamol and aspirin and their analogues were performed. The products were analyzed, identified, and characterized. Acetylenic esters and ethers of paracetamol resulted in benzofuran, and cyclohepta[ b ]pyrrol-2(1 H)-one. Aspirin and its derivatives produced chromenones, xanthones, indenones, chromenes, and other heterocyclic compounds. [Display omitted] • Synthesis and FVP of aspirinderivatives. • Synthesis and FVP of paracetamol derivatives and analogues. • Valuable routes for synthesis of xanthones and chromenones by FVP. [ABSTRACT FROM AUTHOR]

Abstract In this study, additively manufactured aluminum thin-walled tubes with different slit dimensions are proposed to improve energy absorption efficiency. A total of 18 samples, which varied in the number of slits, slit length, slit width, and slit ends, were tested under quasi-static axial compression at a rate of 20 mm/min. The deformation and failure modes, load-displacement curves, and a number of crashworthiness factors were investigated. The factors considered included, but were not limited to, the specific energy absorption, crushing force efficiency, and energy absorbed per stroke. The results indicated that all the considered physical parameters, except for the slit ends, had an influence on the crashworthiness of the structures. The initial peak load decreases significantly as the number, width, and length of the slits increase. The bulk of the tested tubes exhibited a crushing force efficiency greater than 0.8. Overall, the presence of slits with length 15 mm and width 5 mm resulted in lower and smoother crushing forces than the straight tubes and, therefore, greater crushing force efficiency, validating them as crashworthy structures. Graphical abstract fx1 Highlights • Thin-walled aluminum tubes of different slit dimensions were additively manufactured using laser powder bed fusion technology. • A quasi-static axial compression test was performed on a total of 18 tubes after heat treated. • The crushing behavior of the tubes was studied, and their crashworthiness performance was assessed based on different crashworthiness criteria. [ABSTRACT FROM AUTHOR]

Highlights • BPF caused increased the activity of ASAT, ALAT, GGT enzymes. • BPF led to increase ALP activity and bilirubin concentration. • BPF increased the liver MDA; however it decreased GSH, GST and CAT activities. • ACE 1 was down-regulated in BPF group compared to BDL group. • Short- term ACE inhibition pathway induces liver fibrosis during cholestasis disease. Abstract Background Drug-induced hepatotoxicity is an extremely widespread condition and is responsible for a variety of pathological effects on the liver. It was reported that hepatotoxicity induced by angiotensin converting enzyme inhibitors (ACEIs) is cholestasis mediated hepatitis. Bradykinin-potentiating factor (BPF) is one of the natural ACEIs. Although prolonged treatment with ACEIs provides protection against liver injury, the effect of short-term treatment with ACEIs has not been fully elucidated before. Thereby, the present study sought to determine if transient ACE inhibition may exacerbate the hepatotoxicity caused by bile duct ligation (BDL) in rats. Methods Twenty one Wistar rats were divided into 3 groups: Sham-operated group, bile duct ligated (BDL) rats, and BDL rats treated for short-term with BPF (1 μg/kg body weight) day after day for one week and biochemical parameters were measured. Also, we assessed expression level of ACE1 and detection of hepatotoxicity in the liver tissues of different groups. Results There was a significant increase in liver enzymes, bilirubin levels, and oxidative stress in the BDL group after treatment with BPF as compared to BDL group. We found overexpression of ACE1 gene in BDL group compared to BPF and Sham-operated control group. Histopathological examination of liver treated with BPF showed severe degeneration hepatic architecture and hepatocytes as compared to BDL group. Collagen deposition increased after BPF treatment as compared to BDL groups. Conclusion The present investigation suggests and recommends that short- term ACE inhibition pathway potentiates liver fibrosis during cholestasis disease. [ABSTRACT FROM AUTHOR]

Abstract Viral gastroenteritis is a major global public-health threat. All age groups are susceptible for this infection, but its most serious consequences affect children. Rotavirus , Coxsackievirus and Adenovirus are the most common viruses that cause gastroenteritis. Herein, we synthesized novel pyrrole, pyrrolo[2,3‑ d ]pyrimidine and pyrrolo[3,2‑ e ][1,2,4]triazolo[4,3‑ c ]pyrimidine derivatives. The non-toxic doses of these compounds were determined using BGM cell lines. We examined all the new compounds for their anti-viral activities against Rotavirus Wa strain and Coxsackievirus B4. Compounds 2a , 2d , 5a , 5c , 5d , 7b , 7j , 7n , 14b , 14c , 14e and 14f exhibited significant antiviral activity. We interpreted the action of these compounds using molecular docking against the homology models of viral polymerase enzymes of these viruses. RMSD value of 5d/Coxsackievirus was higher than the RMSD value for 5d/rotavirus and hence better as a stability parameter, which can be correlated to the biological activity. Graphical abstract Unlabelled Image [ABSTRACT FROM AUTHOR]

Abstract Reloading of atrophied muscles after hindlimb suspension (HLS) can induce muscle injury and prolong recovery after disuse in old rats, especially in fast contracting muscles. Less is known about the responses in mice and whether fast and slow muscles from geriatric mice will respond in a similar fashion to HLS unloading and recovery (HLS + R). Furthermore, while slow muscles undergo atrophy with disuse, they typically are more resistant to sarcopenia than fast contracting muscles. Geriatric (28 mo. of age) male C57BL/6 mice were randomly placed into 3 groups. These included HLS for 14 days n = 9, and HLS followed by 14 days of reloading recovery (HLS + R; n = 9), or normal ambulatory cage controls (n = 9). Control mice were not exposed to unloading. Electrically evoked maximal muscle function was assessed in vivo in anesthetized mice at baseline, after 14 days of HLS or HLS + R. As expected, HLS significantly reduced body weight, wet weight of gastrocnemius and soleus muscles and in vivo maximal force. There were no differences in vivo fatigability of the plantar flexor muscles and overall fiber size. There were only minor fiber type distribution and frequency distribution of fiber sizes that differ between HLS + R and control gastrocnemius and soleus muscles. Soleus muscle wet weight had recovered to control levels after reloading, but type I/IIA fibers in the soleus muscles were significantly smaller after HLS + R than control muscles. In contrast, gastrocnemius muscle wet weight did not recover to control levels after reloading. Plantar flexion muscle force (primarily influenced by the gastrocnemius muscles) did not recover in HLS + R conditions as compared to HLS conditions and both were lower than control force production signaling for apoptosis, autophagy and anabolic markers were not different between control and HLS + R gastrocnemius and soleus muscles in geriatric mice. These results suggest that molecular signaling does not explain attenuated ability to regain muscle wet weight, fiber size or muscle force production after HLS in geriatric mice. It is possible that fluid shifts, reduced blood flow, or shortened muscle fibers which failed to regain control lengths contributed to the attenuation of muscle wet weight after HLS and reloading and this affected force production. Further work is needed to determine if altered/loss of neural activity contributed to the inability of geriatric mice to regain gastrocnemius muscle weight and function after HLS and reloading. Highlights • The consequences of disuse followed by reloading were studied in geriatric mice. • Soleus muscle mass recovered to control levels following reloading after disuse. • Gastrocnemius muscle mass and force failed to recover with reloading after disuse. • Molecular signaling for apoptosis or autophagy could not account for failure to recover muscle mass or function. • Disuse followed by reloading did not amplify muscle dysfunction and loss associated with aging-induced sarcopenia. [ABSTRACT FROM AUTHOR]

Highlights • Use the media without centrifuge processes are faster, effort less and easily used in filed. • Use non sterilization media has no negative effect on bacterial activity or amount of calcite precipitated. • Add fixation solution, after the bacterial suspension led to promote cell adsorption in sand bodies. Abstract Biological process in soil improvement which is known as biocementation soil improvement technique has shown greater potential in geotechnical engineering applications such as slope stabilization and increasing sand strength. Egypt has more than 50,000 km irrigation and drainage channels. The main type of soil constituting a soil layer of most of the canal embankment in the Nile delta is the loosely soil. It is exposed to slope stability problems. This work focused on studying stabilization of the loosely soils via biocementation process and it was applied on sands to improve their mechanical properties by different treatment methods using bacteria named Sporosarcina pasteurii. These methods are injection with and without fixations, and mixing method. The main results showed that the injection methods of the bacteria with fixation solution in the treated soil was effective than the injection without fixation solution at the same conditions. Also, it is suggested to add solutions gradually to prevent precipitation of calcite on the surface of sand. Furthermore, using a growth media without sterilization has no negative effect on the bacterial activity. Meanwhile, using a growth media without centrifuge processes and bacteria incubation at 12 h instead of 24 h were more economy. This method leads to improvement of soil of large scale in site with low effort and relatively at short time when using the mixing method. The studied physicomechanical properties were significantly increased in biocemented sand for all methods used and they were superior for the injection with fixation method. The XRD results and SEM images indicated the deposition of calcium carbonates in biocemented sand. It is concluded that Sporosarcina pasteurii can be used commercially for sand biocementation process. [ABSTRACT FROM AUTHOR]

Abstract Ruwisat village is located some 10 km northwest of Sharm El Sheikh town. This village is embracing basement rocks, mainly Madsus syenogranites and alkali Feldspar granites invaded by felsic dikes and surrounded by minor exposures of Miocene-Pliocene sedimentary rocks. New measurements data of this investigation aimed to study the assessment of potential internal and external radiation effects on human health around this village due to the irradiation from the granites and associated dikes. The field and laboratory measurements of sedimentary rocks ensured the absence of a considerable level of radioactivity (Sherif, 2011). For the Precambrian syenogranites and alkali feldspar granites, the potential health risk effects were investigated by calculating the different parameters, based on the activity concentration of 238U, 232Th, 226Ra and 4 K in basement exposures determined by the gamma-ray spectrometry technique. The data analyzed for its statistical characteristics and the anomalies are evaluated in terms of depletion or enrichment processes. High-level calculated potential risk indices were observed at only very limited sites, along Ruwisat shear zones comprising felsic dikes of aplites that located far from touristic places of Sharm El Sheikh town, whereas at the locations of permanent population, the values were under the health hazard limits. In conclusion, in terms of long run possible radiation health hazard risk, the comparison of the health hazard indices calculation results by the limits showed that due to some of the local heterogeneities of the radionuclide distribution obtained from the study area. Reliable studies should be held for statistical information about cancers, average lifetime of people, typical health disease etc. An intensive coordination with the Ministry of Environmental Affairs of Egypt, the town planners and other responsible authorities' guarantees must take into consideration the recommendations of this study for regional land use planning. Highlights • Health Hazards of Madsus Granites and associated Dikes, Ruwisat, South Sinai, Egypt. • Statistical analysis and data mining charts of Radioactivity Levels and Potential Radiation. • Heterogeneity of radionuclide distribution due to heterogeneities in the pluton. • Statistically significant correlations found between the studied radionuclides: positive behaviour. • Anomalous risk parameters observed along Ruwisat shear zones, hosting the aplite. [ABSTRACT FROM AUTHOR]

The coordination chemical behavior of pyridinylimino phenolate sodium sulfonate (HPSS) was examined with Cu II and Co II ions to give two novel para-magnetic complexes, CuPSSACl and Co(PSS) 2 , respectively. In CuPSSACl, Cu 2+ ion reacts with HPSS in 1:1 and 1:2 of Co 2+ ion to HPSS in Co(PSS) 2 , respectively. Various physico-chemical spectroscopic tools were applied to characterize their molecular structures. The spectrophotometric measurements were used to determine the formation constants, K f . CuPSSACl and Co(PSS) 2 exhibited performed catalytic potential towards the (ep)oxidation of 1,2-cyclooctene by an aqueous H 2 O 2 under alternative conditions. The catalytic sufficiency of CuPSSACl and Co(PSS) 2 was influenced by other parameters (temperature, solvent and oxidant). CuPSSACl is more effective catalyst than Co(PSS) 2 . The corrosion inhibition of HPSS and its chelates (CuPSSCl and Co(PSS) 2 ) on carbon steel (CS) in HCl solution were studied using electrochemical (potentiodynamic polarization, PDP and electrochemical impedance spectroscopy, EIS) and surface (SEM and EDX) techniques. The inhibition efficiency incremented with the inhibiting agent concentrations following the sequence: CuPSSCl > Co(PSS) 2  > HPSS. Thermodynamically, those compounds act as mixed-type inhibiting agents and obeyed Langmuir adsorption isotherm via chemisorption. SEM and EDX investigations confirmed the protective efficiency of the titled inhibiting agents on CS in HCl. [ABSTRACT FROM AUTHOR]

[Display omitted] • Complexes of diisatin dihydrazone of succinyl and terephthalyl derivatives with Zn2+ ions were synthesized and characterized. • Zn-complexes exhibited high catalytic potential in the benzyl alcohol oxidation. • The antimicrobial and anticancer potential of Zn-complexes and their ligands were examined. • Their binding ability to ct DNA was examined via UV–Vis. spectroscopy and hydrodynamic measurements. Two new dinuclear complexes of Zn2+ ion (ZnLC2 and ZnLC6, respectively) with two novel diisatin dihydrazone ligands of succinyl (H 2 LC2) and terephthalyl (H 2 LC2) derivatives were constructed. Their structure confirmation was achieved by different spectroscopic tools. The catalytic action of two ZnLCX was estimated under an aerobic atmosphere in the selective oxygenation protocol of benzyl alcohol within hydrogen peroxide. ZnLC6 represented more significant action by 88 % awarding of the monooxo-product, i.e. benzaldehyde, (with loaded catalyst amount = 0.005 mmol, at reaction temperature 70 °C for about 3 h), whereas ZnLC2 showed less reactivity with 87 % of the monooxo-product (with the same supplied amount, at 70 °C for 5 h). The biochemical action of H 2 LCX and ZnLCX was studied spectroscopically with some microbial-series and three human cancer cells. In addition, their biological action was studied through the interacting mode with calf thymus DNA (ct DNA) through viscometric and spectrophotometric assays. Both ZnLCX complexing reagents manifested a regarded inhibiting action versus the titled microbial (bacterial and fungal) series and with three human cancer cells growth (according to the zone values in mm of inhibition, MIC in μM, and IC 50 values in µM) than that of free H 2 LCX ligands. ZnLC6 exhibited a distinguished interacting ability with ct DNA more than that interaction behavior of ZnLC2 based on the derived magnitudes of K b (the binding constants), and Δ G b ≠ (the Gibbs' free energy), respectively. Such results referred to the lipophilic feature of the terphthalyl derivative compare to that of the succinyl one of the bonded ligands. Also, both ZnLC2 and ZnLC6 exhibited an observable higher reactivity over their both H 2 LC2 and H 2 LC6 ligands pointing to the function of Zn2+ ion and the structural effect of the free ligands for their progressing reactivity against the studied bacterial series, fungal series, human cancer cell lines and ct DNA. [ABSTRACT FROM AUTHOR]

Considering the enormous amounts of virgin materials consumed in road construction and rehabilitation, recycling reclaimed asphalt pavement has aroused great interest recently. Among different modifiers, crumb rubber is a waste material that significantly enhances different characteristics of the asphalt binder. This study investigates the bonding strength of asphalt mastic of reclaimed asphalt binder modified by crumb rubber-modified binder. The study also attempts to model the mastic bonding strength and understand its mechanism. Thirty binders with different percentages of crumb rubber and reclaimed asphalt were mixed with two filler types to produce the asphalt mastics. Moreover, the two phases of the binder colloid, gel and liquid phases, created by crumb rubber modification, were separated to evaluate the crumb rubber interaction and its impact on mastic bonding. The pull-off test was used to evaluate the bonding strength of asphalt mastics and binders, while dynamic shear rheometer and Fourier-transformed infrared spectroscopy were used to evaluate the physiochemical and rheological characteristics of the asphalt binders. The results show that crumb rubber and reclaimed asphalt modifications greatly strengthen the mastic bonding. The accretion of carbonyl groups due to the reclaimed asphalt addition and withdrawal of light components due to the crumb rubber interaction improves the stiffness of the liquid phase binder, which is strongly correlated to the mastic bonding strength. Furthermore, despite its role in strengthening the binder stiffness, the crumb rubber particles as fillers no longer affect the mastic bonding, where this role is undermined by the mineral fillers. [Display omitted] • Crumb rubber and reclaimed asphalt pavement binder modifications enhance the mastic bonding strength. • Mastic bond is highly correlated to the binder bond strength. • Crumb rubber interaction with asphalt binder strengthens mastic bond. • Mastic bond increases by increasing the carbonyl intensity. • The incorporation of mineral filler undermines the crumb rubber impact as filler. [ABSTRACT FROM AUTHOR]

[Display omitted] • Detailed analysis on the power augmentation mechanisms in twin counter rotating Darrieus turbines. • Rotor interactions suppress inflow expansion, increase angle of attack, and generate higher lift. • Effects are quantified via AoA calculation through flow sampling. • The power augmentation mechanism is more pronounced at higher tip speed ratios. • Physical insight key to improve multiple Darrieus turbines and tuning low-fidelity methods. In recent years, Darrieus turbines have received increasing attention by both the industrial and the academic sector due to their advantages for both wind and hydrokinetic applications. Experimental and numerical investigations showed that the interaction between closely spaced Darrieus rotors can lead to a significant increase in their efficiency. To date, however, the physics underlying this phenomenon has been only argued or qualitatively discussed, since no robust method to determine the actual angle of attack was available. This study provides a novel insight into the physical mechanisms that lead to performance enhancement in twin Darrieus rotors. A pair of counter-rotating, two-blade Darrieus hydrokinetic turbines are investigated while spinning in both the revolution senses, namely, inward and outward , by means of unsteady Computational Fluid Dynamics. After a preliminary analysis on the effect of rotor spacing, an improved flow sampling method is used to analyze the instantaneous flow kinematics past the blades in combination with computed blade loads, thus allowing the calculation of lift and drag forces. Results show that the optimum center-to-center distance for the turbines under consideration is 2D. Also, it is shown that the optimum operating point of the twin rotors tends to shift toward higher Tip-Speed Ratios (TSRs). Compared to the stand-alone turbine, the efficiency improves by 16.1% and 8.7% for the inward and outward twin rotors setups, respectively. A detailed study of the local flow field shows a complete suppression of the streamtube expansion within the area of mutual interactions between the adjacent rotors. This allows more momentum flux to enter the rotor area compared to that of the isolated rotor. More interestingly, it is observed that the change in the inflow velocity direction leads to an increase in the angle of attack for both the inward and outward setups, causing an increase in the generated lift, which is found as the main reason for the efficiency improvement. [ABSTRACT FROM AUTHOR]

New series of oxo-vanadium N -salicyledieneamino acid Schiff base complexes are synthesized and characterized. They are synthesized from the reaction of sodium salicylaldehyde-5-sulfonate, some amino acids, alanine (VOHL1), leucine (VOHL2) or glycine (VOHL3) in an aqueous media, and leucine (VOHLpy1) or tryptophan (VOHLpy2) in pyridine with vanadyl acetylacetonate. The complexes are characterized by EA, TGA, IR, UV–Visible and mass spectra, conductivity and magnetic measurements. The biological activity of the VO-complexes shows that VOHL1, VOHL2 and VOHL3 exhibit anti-proliferative effect and may be used as anticancer drugs. VO-complexes manifest high toxicity, except VOHL2 is less toxic, and could be applied for the human being. VOHL1, VOHL2 and VOHL3 display remarkable SOD like potential and act as high inhibiting reagents. VOHLpy1 and VOHLpy2 show low inhibiting potentials. VO-complexes have good anti-oxidant effect, in which VOHL3 affords the best antioxidant activity. The interaction between VO-complexes and DNA is studied spectrophotometrically and by gel electrophoresis. Binding constants and spectrophotometric parameters indicate a strong interaction between VO-complexes and DNA. VO-complexes have respectable anti–bacterial and antifungal activities, where VOHL3 shows the maximum potential. DFT calculations of VOHL1 and VOHL3 were discussed in the light of their biological activity, which are convenient with the obtained results. [ABSTRACT FROM AUTHOR]

Liver fibrosis is one of the most serious conditions affecting patients worldwide. In the present study, the role of nitric oxide and KATP channel was investigated for the first time in the possible protection mediated by nicorandil in bile duct ligation-induced liver fibrosis in rats. Nicorandil (3 mg/kg/day) was given orally 24 h after bile duct ligation for 14 days till the end of the experiment. Nicorandil group showed marked improvement in liver function tests, hepatic oxidative stress and inflammatory markers as well as inducible and endothelial nitric oxide synthase protein expressions. Furthermore, nicorandil administration led to significant decrement of phosphorylated protein kinase C, fibrosis and hepatic stellate cells activation as indicated by decreased alpha smooth muscle actin expression. Oral co-administration of glibenclamide (5 mg/kg/day) (a KATP channel blocker) with nicorandil mostly showed similar improvement though not reaching to that of nicorandil group. However, co-adminstration of L-NAME (15 mg/kg/day) (an inhibitor of nitric oxide synthase) completely abolished the protective effects of nicorandil and produced more or less similar results to that of untreated bile duct ligated group. In conclusion, nicorandil is an effective therapy against the development of bile duct ligation-induced liver fibrosis in rats where nitric oxide plays a more prominent role in the protective effect of nicorandil than KATP channel opening. [ABSTRACT FROM AUTHOR]

In the rapidly expanding era of cancer target therapy, regulators of apoptosis are emerging as attractive therapeutic targets. X-linked inhibitor of apoptosis (XIAP) is of specific interest owing to its characteristic overexpression in a wide variety of neoplasms, with a resultant survival advantage for tumor cells and treatment resistance. In this study, we examined three pyrazolo [3,4- d ] pyridazine derivatives (PPDs) through molecular modeling and studied their modes of interaction with XIAP-BIR3 domain. PPD-1, which possessed the highest binding affinity with XIAP, was tested on A549 (lung cancer cell line); HCT-116 (colorectal carcinoma cell line); HEPG2 (liver carcinoma cell line), HFB4 (normal human skin melanocyte cell line) and WI-38 (human embryonic lung fibroblasts). In comparison to cisplatin as a positive control, PPD-1 yielded remarkable cytotoxicity on all cancer cell lines, with the highest anti-tumor activity on A549 and a favorable therapeutic ratio. Flow cytometry studies concluded that PPD-1 treatment induces Sub G1 and G2/M cell cycle arrest and apoptosis. The percentage of apoptotic cells in PPD-1 treated A549 cells was considerably higher than that in untreated cells (10.06% vs 0.57%, respectively). To further investigate the mechanism of induction of apoptosis by PPD-1, Real time-PCR was used to quantify the expression levels of key apoptotic regulators. Significant overexpression of the effector capsase-3 , pro-apoptotic bax and tumor suppressor gene p53 were noted as compared to untreated cells (7.19 folds, 7.28 folds, and 5.08 folds, respectively). Moreover, PPD-1 inhibited the expression of the anti-apoptotic bcl-2 gene to 0.22 folds. These findings demonstrate that PPD-1 treatment disrupts the Bcl-2/BAX balance in lung cancer cell lines, leading to apoptosis induction possibly through intrinsic mitochondria-dependent pathway. These novel insights elucidate the mechanism of PPD-1 cytotoxicity in lung cancer cell lines and offer a promising therapeutic approach that needs further study. [ABSTRACT FROM AUTHOR]

Three anionic oxide‑vanadium Schiff base N -salicylidene amino acid complexes are derived from the reaction of sodium salicylaldehyde-5-sulfonate with phenylalanine (VO-1), alanine (VO-2) or glycine (VO-3), followed by mixing with vanadyl sulfate monohydrate. Inhibition effect of VO-1, VO-2 and VO-3 is investigated for the corrosion of carbon steel in chloride acid solution. From the electrochemical measurements, VO-complexes protect carbon steel form corrosion, yielding maximum inhibition efficiency up to 94.7% in the presence of 1.0 mM VO-1 inhibitor. All VO-complexes act as mixed-type inhibitors. The SEM and EDX investigations provided the appearance of an inhibitor layer encasement the steel surface. Catalytic efficiency of VO-complexes is measured in the symmetric and asymmetric oxidation of sulfides by using an aqueous H 2 O 2 . All complexes show high catalytic potentials towards sulfides oxidation. VO-1, VO-2 and VO-3 are optimized at B3LYP/GEN and B3LYP/LANL2DZ levels of theory in gas and aqueous phases. Theoretical results agree with the experimental reactivity of the VO-complexes, as corrosion inhibitors and catalysts for sulfides oxidation. [ABSTRACT FROM AUTHOR]

Cyclophosphamide is an alkylating agent with vast arrays of therapeutic activity. Currently, its medical use is limited due to its numerous adverse events, including nephrotoxicity. This study aimed to follow the molecular mechanisms behind the potential renoprotective action of lactoferrin (LF) against cyclophosphamide (CP)-induced renal injury. For fulfillment of our aim, Spragw-Dwaly rats were orally administrated LF (300 mg/kg) for seven consecutive days, followed by a single intraperitoneal injection of CP (150 mg/kg). Treatment of CP-injured rats with LF significantly reduced the elevated creatinine and blood urea nitrogen (BUN), markedly upregulated Nrf2/HO-1 signaling with consequent increase in renal total antioxidant capacity (TAC) and decrease in renal malondialdehyde (MDA) level. Furthermore, LF treatment significantly reduced the elevated renal p-ERK1/2 expression, tumor necrosis factor-α (TNFα), interleukin-6 (IL-6), nuclear factor-kappa B (NF-κB) levels in CP-treated animals. Interestingly, LF treatment downregulated Wnt4/β-catenin signaling and increased both renal klotho gene expression and serum klotho level. Furthermore, LF treatment reduced apoptosis in kidney tissue via suppressing GSK-3β expression and modulating caspase-3 and Bcl2 levels. Histopathological examination of kidney tissue confirmed the protective effect of LF against CP-induced renal injury. The present findings document the renoprotective effect of LF against CP-induced nephropathy, which may be mediated via suppressing ERK1/2/ NF-κB and Wnt4/β-catenin trajectories and enhancing klotho expression and Nrf2/HO-1 signaling. Schematic graph for the protective mechanisms of lactoferrin against cyclophosphamide-induced kidney injury. APC: Adenomatosis polyposis coli; Bcl-2: B-cell lymphoma; DVL: Dishevelled; ERK1/2: extracellular signal-regulated kinases 1 and 2; GSK-3β; glycogen synthase kinase-3 beta; IL-6: interleukin 6; LF: Lactoferrin; LRP-5/6: Lipoprotein receptor-related protein ; Nrf2: nuclear factor erythroid 2-related factor 2; NF-κB: nuclear factor-kappa B; ROS: reactive oxygen species; TNF-α : tumor necrosis factor –α. ; Wnt4: wingless-related integration site 4. [Display omitted] [ABSTRACT FROM AUTHOR]

Using international data, we find that Islamic MFIs experience reduced credit risk by offering more groups loans, serving more women, and serving more borrowers in rural locations. Conventional MFIs benefit from fewer group loans, less loans to rural borrowers, and a greater focus on female borrowers. Our results contribute to microfinance and financial inclusion literature by highlighting the potential of tapping into the social dynamics within Muslim communities. We present encouraging insights for Islamic MFIs donors and managers on the possibility of promoting the financial inclusion of women and rural borrowers without compromising the quality of the credit portfolio. • Lending to groups, women and rural borrowers reduces the credit risk of Islamic MFIs. • Conventional MFIs benefit from fewer group and rural loans. • Financial inclusion does not compromise the quality of Islamic MFIs' credit portfolio. • We point to the potential of tapping into the social dynamics in Muslim communities. [ABSTRACT FROM AUTHOR]

1-aryl-1,2,3-triazole-4-carboxylate esters 1 - 13 , − 4-carboxamides 14–16 , ethyl 1-aryl-5-methyl/phenyl-1,2,3-triazole carboxylates 17–21 , − 4-carboxamides 22–24 , and 1,4,5-triphenyltriazole 25 have been synthesized via click reactions. Flash vacuum pyrolysis (FVP) for each triazole has been investigated. FVP of triazole-4-carboxylates gave mainly 4-hydroxyquinolin-2(1 H)-one and indole derivatives, while FVP of triazole-4-carboxamides gave indole and urea derivatives. In addition, unanticipated novel products were also isolated. All products were identified, analyzed, and fully characterized. • FVP reaction for twenty-five triazole derivatives were performed. • Indoles and quinolones are the major products from FVP of triazoles at 500–650 ºC. • Methyl triazole-4-carboxylates generate two quinolones isomers. • FVP of 5-substituted triazoles provides two positional isomers of indoles. [ABSTRACT FROM AUTHOR]

This work presents a novel Moth Swarm Algorithm (MSA), inspired by the orientation of moths towards moonlight to solve constrained Optimal Power Flow (OPF) problem. The associative learning mechanism with immediate memory and population diversity crossover for Lévy-mutation have been proposed to improve exploitation and exploration ability, respectively, in addition to adaptive Gaussian walks and spiral motion. The MSA and four heuristic search algorithms are carried out on the IEEE 30-bus, 57- bus and IEEE 118-bus power systems. These approaches are applied to optimize the control variables such as real power generations, load tap changer ratios, bus voltages and shunt capacitance values under several power system constraints. Fourteen different cases are executed on different curves of fuel cost (e.g., quadratic, valve-loading effects, multi-fuels options), environmental pollution emission, active power loss, voltage profile and voltage stability for contingency and normal conditions, in single and multi objective optimization space. Furthermore, the impacts of the updating mechanism of optimizers on those objective functions are investigated. The effectiveness and superiority of the MSA have been demonstrated in comparison with many recently published OPF solution. [ABSTRACT FROM AUTHOR]

• Cu(II) and Fe(II) complexes of isatin hydrazone derivative are synthesized and characterized. • Cu-catalyst exhibits little more catalytic potential over that of Fe-catalyst in benzyl alcohol oxidation. • The antimicrobial and anticancer potential of both complexes are examined against some bacterial, fungal and human cancer cells. • Their binding ability to ctDNA is examined via UV–Visible spectroscopy and hydrodynamic measurements. Divalent para-magnetic copper(II) and iron(II) chelates of Schiff base isatin hydrazone derivative are synthesized and characterized, as CuLONOCl and Fe(LONO) 2 , respectively. With different stoichiometric ratios (molar ratios) of 1: 1 and 1: 2 of Cu2+ or Fe2+ ion to the ligand (HLONO), both chelates are prepared with distorted square planar and octahedral structures, respectively. The catalytic action of both CuLONOCl and Fe(LONO) 2 is examined in the homogeneous oxidation benzyl alcohol using H 2 O 2 to benzaldehyde (the selective product). All studied compounds involved in the antimicrobial and anticancer studies and also against the ct DNA. Catalytically, their optimization is progressed within the influence of temperature, time and solvent. CuLONOCl manifests an optimized catalytic atmosphere for the yield percentage of benzaldehyde (92%) at 70°C after 4 h, whereas, Fe(LONO) 2 displays less catalytic action with less yield (88%) after 3 h at 90°C. The variation in their structure and central metal ion assign to understand the difference in their catalytic potentials. The proposed mechanism for the oxygenation process based on electron-oxygen transfer steps. In the biological studies, CuLONOCl displays more action against some common microbes (bacteria and fungi) and cancers growth compared to that of Fe(LONO) 2. The role of M2+ ion in its complex and its geometries illustrate their utility in such biological studies within Tweedy's chelation theory. Their interaction with ct DNA (calf thymus DNA) is aimed to represent the impact of Cu2+ and Fe2+ ions in the complexing agents with the influence of their structures through the changes and shifts of spectroscopic the viscosity investigations. Their interaction with ct DNA is illustrated spectroscopically according to the derived values of the binding constants, K b , and the negative Gibbs' free energy, Δ G b ≠. [Display omitted] [ABSTRACT FROM AUTHOR]

The northern part of Western Desert represents the second most important oil-producing and gas provinces in Egypt. The aim of the present study is to highlight the subsurface structures, tectonic framework, and variation of the crust and upper mantle of the northern Western Desert. Geophysical data in the form of airborne gravity and magnetic maps as well as drill-hole data were used to achieve the objectives of the study. 2D interactive sequential modeling of aerogravity and aeromagnetic data was done along some selected profiles with constraints of the existing deep drill-holes at the study area. From these models, three maps for the depths to Precambrian basement, Conrad, and Moho surfaces were constructed. The results of this study indicate that the depth to the basement surface (thickness of the sedimentary section) ranges between 900 m at the southern parts and more than 5500 m at the northern parts. Meanwhile, the depth of Conrad discontinuity which reflect thickness of the upper crust; varies approximately between 10,000 m at the central and northern parts and 17,000 m at the southern parts of the area. While the Moho depth which represents the crustal thickness ranges from 27,000 m at the northern parts to 39,000 m southward. Integrating the results shows that the main compressive stress which influenced the studied area is in N55°W direction that supposed to cause primary shear in N25°W and N85°W directions with right and left lateral movements, respectively. [ABSTRACT FROM AUTHOR]

Background The rapid economic development in the Arabian Gulf has resulted in lifestyle changes that have increased the prevalence of obesity and type 2 diabetes, with the greatest increases observed in Kuwait. Dyslipidemia and diabetes are risk factors for disruptions in cortical neurotransmitter homeostasis. This study investigated the effect of the antidiabetic medications canagliflozin (CAN) and metformin (MET) on the levels of cortical neurotransmitters in a diabetic rat model. Materials and methods The rats were assigned to the control (C) group, the diabetic group that did not receive treatment (D) or the diabetic group treated with either CAN (10 mg/kg) or MET (100 mg/kg) for 2 or 4 weeks. Blood and urine glucose levels and cortical acetylcholinesterase (AChE) activity were assayed, and amino acid and monoamine levels were measured using HPLC. Results The diabetic group exhibited a significant increase in AChE activity and a decrease in monoamine and amino acid neurotransmitter levels. In the CAN group, AChE was significantly lower than that in the D and D + MET groups after 2 weeks of treatment. In addition, a significant increase in some cortical monoamines and amino acids was observed in the D + MET and D + CAN groups compared with the D group. Histopathological analysis revealed the presence of severe focal hemorrhage, neuronal degeneration, and cerebral blood vessel congestion, with gliosis in the cerebrum of rats in the D group. The CAN-treated group exhibited severe cerebral blood vessel congestion after 2 weeks of treatment and focal gliosis in the cerebrum after 4 weeks of treatment. Focal gliosis in the cerebrum of rats in the MET-treated group was observed after 2 and 4 weeks of treatment. Conclusions We conclude that the effect of CAN and MET on neurotransmitters is potentially mediated by their antihyperglycemic and antihyperlipidemic effects. In addition, the effects of CAN on neurotransmitters might be associated with its receptor activity, and the effect of MET on neurotransmitters might be associated with cerebral metabolism. [ABSTRACT FROM AUTHOR]

Adoptive T-cell immunotherapy is a promising approach to manage and maintain relapse-free survival of leukemia patients, especially following allogeneic stem cell transplantation. Post-transplant adoptive immunotherapy using cytotoxic T lymphocytes (CTLs) of the donor origin provide graft-versus-tumor effects, with or without graft–versus-host disease. Myeloid leukemias express immunogenic leukemia associated antigens (LAAs); such as WT-1, PRAME, MAGE, h-TERT and others, most of them are able to induce specific T cell responses whenever associated with the proper co-stimulation. We investigated the ability of a LAA-expressing hybridoma cell line to induce CTL clones in PBMCs of HLA-matched healthy donors in vitro . The CTL clones were induced by repetitive co-culture with LAAs-expressing, HLA-A*0201 + hybrid cell line, generated by fusion of leukemia blasts to human immortalized APC (EBV-sensitized B-lymphoblastoid cell line; HMy2). The induced cytotoxic T cell clones were phenotypically and functionally characterized by pentamer analysis, IFN-γ release ELISPOT and cellular cytotoxicity assays. All T cell lines showed robust peptide recognition and functional activity when sensitized with HLA-A*0201-restricted WT-1 235–243, hTERT 615–624 or PRAME 100–108 peptides-pulsed T2 cells, in addition to partially HLA-matched leukemia blasts. This study demonstrates the feasibility of developing multi-tumor antigen-specific T cell lines in allogeneic PBMCs in vitro, using LAA-expressing tumor/HMy2 hybrid cell line model, for potential use in leukemia adoptive immunotherapy in partially matched donor-recipient setting. [ABSTRACT FROM AUTHOR]

We investigate the performance of various discrete Hodge star operators for discrete exterior calculus (DEC) using circumcentric and barycentric dual meshes. The performance is evaluated through the DEC solution of Darcy and incompressible Navier–Stokes flows over surfaces. While the circumcentric Hodge operators may be favorable due to their diagonal structure, the barycentric (geometric) and the Galerkin Hodge operators have the advantage of admitting arbitrary simplicial meshes. Numerical experiments reveal that the barycentric and the Galerkin Hodge operators retain the numerical convergence order attained through the circumcentric (diagonal) Hodge operators. Furthermore, when the barycentric or the Galerkin Hodge operators are employed, a super-convergence behavior is observed for the incompressible flow solution over unstructured simplicial surface meshes generated by successive subdivision of coarser meshes. Insofar as the computational cost is concerned, the Darcy flow solutions exhibit a moderate increase in the solution time when using the barycentric or the Galerkin Hodge operators due to a modest decrease in the linear system sparsity. On the other hand, for the incompressible flow simulations, both the solution time and the linear system sparsity do not change for either the circumcentric or the barycentric and the Galerkin Hodge operators. [ABSTRACT FROM AUTHOR]

Rejuvenating the reclaimed asphalt pavement by crumb rubber modified binder for recycling in new pavements arouses a great interest as a sustainable paving technology that uses waste to recycle waste and hinders resource depletion. By investigating rheological and adhesion/cohesion characteristics of the asphalt binder, this study aims to divine optimal dosages of reclaimed asphalt and crumb rubber that enhance the overall performance of the binder without undermining any feature. Thirty binders produced from two types of virgin binder, two sources of reclaimed asphalt, three dosages of reclaimed asphalt, and two dosages of crumb rubber were prepared and tested. Bonding, rheological, and physiochemical characteristics of binders were investigated using pull-off test, dynamic shear rheometer, and Fourier transformed infrared spectroscopy. The results show that mixing reclaimed asphalt with rubberized asphalt greatly enhances the cohesion strength, rutting resistance, creep resistance, and colloid homogeneity. However, certain reclaimed asphalt and crumb rubber dosages undermine the fatigue cracking resistance. The physiochemical investigation revealed that the crumb rubber chains intensively swell and disintegrate simultaneously during mixing with virgin binder and further mixing with reclaimed asphalt. Through correlation analysis, it was emphasized that the improvement of cohesion strength and rheological characteristics is ascribed to the physiochemical changes caused by crumb rubber interaction and reclaimed asphalt addition. [Display omitted] [ABSTRACT FROM AUTHOR]

A new polymer based on nanocomposites was prepared to examine its radiation-shielding properties for potential industrial applications. Bismuth oxide (Bi 2 O 3) nanoparticles and flower tungsten oxide nanostructures (FL-WO 3) was hydrothermal synthesized. The Bi 2 O 3 nanoparticles and WO 3 nanostructure formation were confirmed using X-ray diffraction, scanning electron microscopy, and transmission electron microscopy (TEM). The Bi 2 O 3 nanospheres had an average diameter of approximately 30–68 nm. The WO 3 nanostructure and Bi 2 O 3 nanoparticles were incorporated into low density polyethylene (LDPE) to fabricate a nanocomposite. The radiation-shielding performance of different nanocomposites was investigated. The results showed that LDPE loaded with WO 3 , WO 3 /Bi 2 O 3 , and Bi 2 O 3 displayed higher tensile strength and thermal stability than unloaded LDPE. The results showed that the LDPE loaded with 3% Bi 2 O 3 performed better gamma attenuation at 662, 1173, and 1332 keV. Additionally, WO 3 , WO 3 /Bi 2 O 3 , and Bi 2 O 3 as ecofriendly additive-reinforced LDPE materials have a gamma-ray-shielding performance. The results indicate that LDPE containing Bi 2 O 3 have higher gamma-ray-shielding properties than other nanocomposites. [Display omitted] • Synthesis of bismuth oxide (Bi 2 O 3) nanoparticles and flower WO 3 nanostructures (FL-WO 3) by hydrothermal simple method. • Fabrication and characterization of new polyethylene nanocomposites containing Bi 2 O 3 and WO 3 as an eco-friendly additive. • Usage of LDPE/WO 3 /Bi 2 O 3 composite that should be utilized the gamma radiation shielding. [ABSTRACT FROM AUTHOR]

[Display omitted] • Insight on the key factors affecting accuracy of ALM for VAWTs. • Frozen ALM + blade-resolved CFD to understand current limitations. • Kernel shape/size do not affect significantly accuracy. • Mesh size in the wake is key for a good resolution. • Dynamic stall modeling is the key factor determining accuracy. Darrieus vertical-axis turbines are known for their complex aerodynamics connected to the continuous change in the angle of attack experienced by the blades, which often exceeds the static stall limit. Low fidelity tools such as the Blade Element Momentum Theory have been shown lately not to provide sufficient levels of accuracy, while the medium-fidelity Actuator Line Method (ALM) has been increasingly applied to Darrieus rotors. In this method, the blade-flow interaction is modeled as an equivalent momentum loss calculated introducing equivalent aerodynamic forces into the computed Computational Fluid Dynamics (CFD) domain. This strongly reduces the computational cost in comparison to blade-resolved CFD, allowing ALM to be used in three-dimensional problems, e.g., multiple rotors, floating offshore, etc. While several corrections and guidelines have been recently proposed to tailor ALM to Darrieus turbines, issues are still open on how to improve accuracy. The present study aims at assessing to what extent the three main factors of the ALM theory, namely the quality of input polar, the dynamic stall modeling, and the force insertion in the domain, influence the overall accuracy of the method. In particular, this unprecedented understanding is enabled by the novel use of a "frozen ALM", i.e., an ALM method fed by the aerodynamic forces calculated by blade-resolved CFD, which allowed to separate the contributions coming from airfoil performance analysis and force projection in the domain. Based on the results, three main important conclusions are drafted out: i) for high and medium tip-speed ratios, provided that the aerodynamic forces are correct, the ALM method is able to generate extremely accurate solutions of the flow field, almost equivalent to blade-resolved CFD; ii) the relevance of the kernel's shape and smearing function is largely overestimated and current knowledge is adequate for the model to be set; iii) a better dynamic stall model is indeed the real key factor that could lead to an improvement of the ALM accuracy. [ABSTRACT FROM AUTHOR]

Flash vacuum pyrolysis (FVP) of aryl propargyl ether 9 produces 2-methylbenzofuran 21 , 2 H -chromene indanone 22 and benzocyclobutene 23. o -chloro- and bromo-aryl propargyl ethers 10 & 11 resulted mainly in methylbenzofurans 25 , 26 & 29 and 2 H -chromene derivative 27. On the other hand, FVP of arylpropargyl ethers with an active substituent at the ortho position of the aryl group 12 - 15 & 20 has resulted in interesting, unexpected products. All products were analyzed, fully characterized, and identified. Mechanisms are proposed for most of these FVP reactions. [Display omitted] • FVP reaction for twelve aryl propargyl ethers were performed. • Reaction products were analyzed, characterized, and identified. • Non-ortho substituted aryl ethers chose Claisen-rearrangement leading to 2-indanones and benzocyclobutene. • An active function group at the ortho position interacts with carbene intermediates to form interesting unexpected products. [ABSTRACT FROM AUTHOR]

• Mixing rubberized binder with RAP binder greatly enhances the bind bong strength. • Crumb rubber interaction with asphalt binder increases by elevating the CR dosage. • The interfacial interaction has a potentially negative impact on the binder cohesion strength. • Interfacial interaction of limestone has a higher impact on binder colloid structure than basalt and granite. • The cohesion strength is strongly attributed to the colloidal and interfacial interactions. Using crumb rubber modified binder to rejuvenate reclaimed asphalt pavement in a new pavement arouses great interest as a sustainable pavement technology that uses waste to recycle other waste. Besides the potential conservation of resources and mitigation of environmental burdens, this technology can also enhance the rheological and mechanical characteristics of asphalt binder and mixture. However, the performance greatly changes according to the material type and modifier dosage. Thus, a deep understanding of binder colloid and its interaction with aggregate is highly endorsed. This study investigates the impact of physical interactions inside the binder colloid and at the binder/aggregate interface on the cohesion strength and shear modulus of the asphalt binder. Thirty binders with different dosages of crumb rubber and reclaimed binder were prepared and tested. The interactions inside the binder colloid were evaluated from the perspective of rheological characteristics using the dynamic shear rheometer. Bond strengths of binders with three different mineral aggregates were measured using the pull-off test. A novel experimental method was developed for determining the influence of interfacial interaction on the binder colloid structure and cohesion strength. The results were explained from a perspective of nanoscale based on past studies. A prediction model was developed for the binder cohesion strength, where the crumb rubber interaction factors, interfacial interaction factor, and shear modulus of the base binder were significant predictors. It was also found that the shear modulus of the modified binder is attributed to colloidal interactions and the shear modulus of the base binder. [ABSTRACT FROM AUTHOR]

• The nanostructure thin films [Az]TF and [Az/Pd]MNC were fabricated using the spin coating technique. • Characterization and optical properties of the fabricated [Az]TF and [Az/Pd]MNC nanostructured thin film. • Average crystallite sizes are 64.30 nm and 97.65 nm for [Az]TF and [Az/Pd]MNC respectively. • The average crystallite size (D a v), and energy gaps (E I n d i r O p t. and E D i r O p t. ) determined of [Az]TF and [Az/Pd]MNC. • Geometry study of [Az] and [Az/Pd]MNC as an isolated molecule using TD-DFT/DMOl3 and TD-DFT/CASTEP methods. • the optical conductivity ration σ 2 (h ν) / σ 1 (h ν) is 3.03 × 107 at a photon energy of 2.98 eV. Azithromycin (Az) is a novel macrolide antibiotic with better activity against intracellular gramme negative bacteria and has been routinely prescribed for the treatment of respiratory tract infections in addition to its efficacy and safety. Azithromycin behaves as a bidentate ligand for complexation reactions that have an (O, N) atom donor. The goal of this research was to develop an azithromycin-palladium mono nanocomposite [Az/Pd]MNC with suitable physicochemical properties. [Az] loaded Pd (II) nanoparticles (NPs) were produced using a nano-precipitation process in three different drug-to-Pd (II) ratios. The drug to metal ratio affects physicochemical parameters, according to the findings. Nanoscale size particles ranging from 53.86, 94.09 to 76.09, 106.38 nm were attained for [Az]TF and [Az/Pd]MNC respectively, according to the results of XRD examination. Physicochemical properties were affected by drug to metal ratio. At a molecular level, FT-IR spectroscopy revealed observable interactions between the medication and [Pd]NPs. The TEM electron microscopy morphology investigations showed that the formed [Az/Pd]MNC nanoparticles are of sphere shapes microporous as well as needle shapes with an average diameter of about 84.3 nm. For the crystal models and isolated molecules, the materials Studio 7.0 program on TDDFT/DMol3 was used to optimize the molecular structure and perform frequency calculations which, the potential of electrostatic molecular (MEP) in three dimensions for the [Az/Pd]MNC showed that the potential range of Az and the Az-Pd complex is -7.609 × 10−2 V ≥ potential ≥ 7.609 × 10−2 V and -8.201 × 10−2 V ≥ potential ≥ 8.201 × 10−2 V, respectively. The number and character of molecular orbitals can be determined using electron density (ED) as a function of energy. The DFT-Gaussian09W-vibration values are quite similar to the experimental data either in the structure or in the optical properties. In conclusion, the mono nanocomposite of azithromycin palladium preparations showed appropriate physicochemical and optical properties and their new results are subsequently discussed in detail, as well as it is promising for use in solar cell applications. [Display omitted] [ABSTRACT FROM AUTHOR]

Hepatitis C virus (HCV) infection is highly persistent and presents an unmet medical need requiring more effective treatment options. This has spurred intensive efforts to discover novel anti-HCV agents. The RNA-dependent RNA polymerase (RdRp), NS5B of HCV, constitutes a selective target for drug discovery due to its absence in human cells; also, it is the centerpiece for viral replication. Here, we synthesized novel pyrrole, pyrrolo[2,3- d ]pyrimidine and pyrrolo[3,2- e ][1,2,4]triazolo[4,3- c ]pyrimidine derivatives. The non-toxic doses of these compounds on Huh 7.5 cell line were determined and their antiviral activity against HCVcc genotype 4a was examined. Compounds 7j , 7f , 5c , 12i and 12f showed significant anti HCV activity. The percent of reduction for the non-toxic doses of 7j , 7f , 5c , 12i and 12f were 90%, 76.7 ± 5.8%, 73.3 ± 5.8%, 70% and 63.3 ± 5.8%, respectively. The activity of these compounds was interpreted by molecular docking against HCV NS5B polymerase enzyme. [ABSTRACT FROM AUTHOR]