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The major aim of the current study is to develop a data-driven methodology based on green processing for estimation of drug solubility in supercritical carbon dioxide as the solvent. Several machine learning algorithms were utilized to simulate Capecitabine solubility in supercritical carbon dioxide for green pharmaceutical manufacturing applications which can enhance the solubility of drugs by this method of processing. In the models, the inputs are pressure (P) and temperature (T), and the target output (Y) is solubility. Tree-based ensemble models of RF (Random Forest), ET (Extra Tree), and GB (Gradient Boosting) were selected for modeling in this research in combination with the optimizer to model the process. The hyper-parameters of models were optimized to reduce the error in the fitting. The coefficient of determination (R2 score) values obtained more than 0.96 and RMSE (root mean square error) for ET, GB, and RF models are 2.91, 2.37, and 4.45, respectively. Based on accurate analyses of results Gradient Boosting selected for primary model in this research. The models were able to estimate the drug solubility which can be used to estimate solubility for a wide range, thereby saving time and costs of measurements. [ABSTRACT FROM AUTHOR]

1-((Benzo[ d ]thiazol-2-ylamino)(phenyl)methyl) naphthalen-2-ol derivatives were successfully prepared through one-pot catalytic reaction between 2-aminobenzothiazole, aromatic aldehyde and 2-naphthol. The prepared products undergo docking and in vitro anti-Alzheimer validation and DFT calculations. [Display omitted] Nicotinic acid or vit-B 3 has a lot of important biological uses. It can also be presented as Metal-Organic Framework (MOF) with copper which is presented as a catalyst after the physicochemical characterization of its structure and morphological properties by IR, SEM, EDX, TEM, XRD and DFT calculation. 1-((Benzo[ d ]thiazol-2-ylamino)(phenyl)methyl) naphthalen-2-ol derivatives were successfully prepared by one-pot catalytic synthesis through the reaction between 2-aminobenzothiazole, aromatic aldehyde and 2-naphthol in the presence of Cu/NA-MOF as a catalyst under solvent-free conditions. The prepared products undergo docking and in vitro evaluation as acetylcholine esterase inhibitors (AChE inhibitors) and are compared with Donepezil as a reference Alzheimer's drug. The data obtained explained that compound 4-((benzo[ d ]thiazol-2-ylamino)(2-hydroxynaphthalen-1-yl)methyl)phenyl 4-methylbenzoate (4i) gives promising records. [ABSTRACT FROM AUTHOR]

Cannabinoids receptor type 2 (CNR2) signaling using selective receptor compounds encourages the expression of osteogenic genes and enhances mineralization. The effect of six newly synthesized Cannabinoid receptors type 2 (CB 2) selective compounds over the viability of human bone marrow mesenchymal stem cells (h-BMMSCs) and their osteogenic and adipogenic potential study was carried out. Human mesenchymal stem cells (MSCs) were treated with 0.5 μM of compounds 1–6 to induce lineage differentiation (adipogenic, osteogenic). The cells were analyzed using differentiation assays, lipid droplets and mineralized matrix was stained with "Niel red and Alizarin Red, further performed reverse transcription-polymerase chain reaction (RT-PCR) for lineage-specific markers expression." Treatment with synthesized compounds N-(4-(dimethyl amino) benzyl)− 4-methyl-N-phenylbenzenesulfonamide (1), N-(4-(dimethyl amino) benzyl)-N-phenyl benzamide (3) and N-(4-tert-butylbenzyl)− 4-methyl-N-phenylbenzenesulfonamide (5) , increased both lipid droplets formation and Alkaline Phosphatase (ALP) activity. Treatment of N-(4-(dimethylamino) benzyl)-N-phenylbenzene sulfonamide (2) , and 4-methyl-N-phenyl-N-(4-(trifluoromethyl) benzyl) benzene sulfonamide (4) was found to enhance the adipogenic differentiation of (h-BMSCs) and inhibit osteogenic differentiation. A Reduction in adipocyte differentiation upon exposure to N-(4-tert-butylbenzyl)-N-phenylbenzene sulfonamide (6) was noted. Conversely, enhanced mineral deposition was accompanied by increased alkaline phosphatase (ALP) activity in osteogenic differentiation. Taken together, these newly synthesized selective compounds work in favor of adipocyte formation except for 6 which reduces lipid droplets accumulation and enhanced calcium deposition. "In conclusion, compounds 1, 3, 5 and 6 demonstrated a positive effect over osteoblast formation compared to control." As per molecular docking study, compounds 1, 2 and 3 are the most active derivative will serve as anti-osteoporosis drug discovery. [Display omitted] • The effect of novel compounds targeting CB 2 by regulating the (h-BMMSCs) proliferation. • Osteogenic differentiation was determined by (ALP) quantification and Alizarin red staining. • Quantitative and qualitative detection for adipogenic differentiation by Nile red stain. • Transcriptional profile of osteogenic marker genes was measured by real time- PCR experiments. • The molecular docking study for compounds 1, 2 and 3 shows the most active in anti-osteoporosis drug discovery. [ABSTRACT FROM AUTHOR]

The researchers employed density functional theory (DFT) computations to assess suitability of BP-biphenylene (b-BP) monolayers for application in potassium-ion battery systems. In their evaluations, the researchers considered various factors, like adsorption energy (E ad) of the b-BP monolayer with adsorbed potassium adatoms, in addition to diffusion energy barrier (E bar) and storage capacity and of potassium ions on this surface. The results indicated that the b-BP monolayer has significantly higher potassium-ion storage capacities, reaching 1026 mAh/g, compared to typical graphite anodes and other carbon materials. The E bar for potassium ions on the b-BP monolayer was determined to be 0.22 eV. Furthermore, anticipated open-circuit voltage (OCV) values for this material were found to lie within acceptable range of 0.25–1.2 V, making it suitable for use as an anode. These research findings underscore the potential of the b-BP monolayer as an appropriate anode material for potassium-ion battery (KIBs) applications. • b-PB monolayer@K has changed his semiconductor character to metallic character. • Investigation of the adsorption and charge transfer of K on the b-BP monolayer. • The diffusion energy of K, suggesting fast charging/discharging processes. [ABSTRACT FROM AUTHOR]

The demand for more materials for efficient shielding of radiation has been on the rise day by day due to some witnessed progress in applications of radiations in science and technology. In this research, we investigated the gamma ray shielding capacity of zinc boro-aluminosilicate (ZBASi) glass by varying concentrations of B 2 O 3. Fundamentally, experimental and theoretical means were both adopted to evaluate photon shielding characteristics of the studied glasses. Additionally, amorphous nature and crystalline sizes of the glass sample were determined using XRD technique and Debye Scherrer equation respectively. The results show that as the B 2 O 3 content increased from 55 to 70 wt %, the optical bandgap, and packing density decreased. However, the density, and molar volume were found to increase accordingly. Using Phy-x/PSD and genat4, the maximum values of mass attenuation coefficient (MAC) for ZBASi-4, ZBASi-3, ZBASi-2, and ZBASi-1 were found to be 20.2, 17.5, 16.3, and 9.6 cm2/g at 20 KeV, respectively. With respect to exposure rate, the exposure buildup factor (EBF) is low in the region where density is high, meaning that photon attenuation power is high in the region of low EFB (high density). The production of aluminosilicate glass poses fewer environmental risks than that of traditional lead-based shielding materials. It is therefore a more environmentally friendly option since harmful heavy metals are not involved. • The study showed that the gamma ray shielding effectiveness of ZBASi glass is dependent on the density and chemical composition of B 2 O 3. • Variations of MAC with photon energy from 20.1 KeV to 46.2 KeV were attributed to dominant photoelectric effect. • Results also show that ZBASi-4 exhibited the best gamma ray attenuation, with a high MAC of 9.6 cm2/g and effective atomic number (Z eff) of 25.31. • The mass attenuation coefficient (MAC) of ZBASi glass was improved by the high concentration of B 2 O 3. [ABSTRACT FROM AUTHOR]

The DFT method was used to explore the photovoltaic properties of nitrogen- and phosphorus-doped boron carbide quantum dots (BC 3 QDs). Results showed chemical activity values of −5.512 eV for nitrogen-doped and −3.971 eV for phosphorus-doped BC 3 QDs, with nitrogen-doped samples exhibiting higher chemical activity. Doping introduced mid-gap states, causing a red shift in the absorption spectra of 106 nm for nitrogen and 118 nm for phosphorus doping. Nitrogen doping (N-doping) enhanced charge transfer capabilities compared to phosphorus doping (P-doping). The nitrogen-doped BC 3 QDs also displayed HOMO and LUMO energy levels (−5.373 eV and −2.103 eV, respectively) that are closer to TiO 2 and I−/I 3 −, making them more compatible for solar cell applications by increasing electron injection, fill factor, light collection efficiency, and open-circuit voltage. Despite an improved energy conversion potential, the N-doped BC 3 QDs' efficiency (72.34 %) was impacted by rapid non-radiative recombination. These insights can guide the design of BC 3 QDs in solar energy applications, photocatalytic devices, and QD nano-composites for energy harvesting. • DFT estimations were investigate the photovoltaic performance of BCQDs. • BC 3 QDs, heteroatoms doping resulted led to a red-shift in their adhesion spectra. • Doping the S atom increased the fill factor and light-collection efficiency. [ABSTRACT FROM AUTHOR]

Research has been conducted on the potential practical uses of heterostructures made of graphene and carbon nitride (NC 3) following their successful synthesis. The remarkable gas sensing properties of these 2D nanosheets have captured significant interest, attributed to distinctive electronic characteristics and exceptional surface-to-volume ratio that are resulted from combination of NC 3 and graphene. In this study, we present a detailed analysis of electronic and structural features of pristine NC 3 and graphene (PG), and their in-plane heterostructures using first-principles density functional theory. Our investigation utilizes the B3LYP and dispersion-corrected van der Waals (vdW) functional WB97XD, along with 6-311G (d, p) basis set. Our findings indicate that the nanosheets we anticipated exhibit robust structural stability, characterized by a desirable cohesive energy. Furthermore, we observed a gradual increase in the bandgap as the concentration of N–C in the nanosheets increases. Additionally, we investigated the adsorption characteristics of these heterostructures towards toxic gas molecules such as SO 2 and CO. Among the studied heterostructures, GNC 3 I demonstrated higher adsorption energy (E ads), with values of approximately −0.283 and −0.491 eV when exposed to SO 2 and carbon monoxide gas molecules respectively. Electronic characteristics, including LUMO and HOMO energy values, energy gap (E g) between HOMO and LUMO, work function, Fermi level, and conductivity, underwent notable modifications upon SO 2 gas adsorption over nanosheets, except for PG. However, these parameters remained relatively unchanged following carbon monoxide adsorption. Natural bond orbital (NBO) and Mulliken charge analysis demonstrates that there is a transfer of charge from gas molecules to nanosheets. Although nanosheets exhibit slightly higher adsorption energy (E ads) values for CO gas compared to SO 2 gas, various assessments, including molecular electrostatic potential (MEP) mapping, electronic properties, and charge transfer (CT) analysis, suggest that these nanosheets are superior sensors for detecting SO 2 gas rather than carbon monoxide gas molecules. • NC 3 heterostructure as sensor for detection toxic gasses has been on the rise. • N doping on the sensor behavior of NC 3 /Gr are explored by DFT calculation. • NBO charge analysis, there was a charge transport from the gasses to the NC 3 s. [ABSTRACT FROM AUTHOR]

Graphical abstract Abstract In the present investigation, new chloroquinoline derivatives bearing vinyl benzylidene aniline substituents at 2nd position were synthesized and screed for biofilm inhibitory, antifungal and antibacterial activity. The result of biofilm inhibition of C. albicans suggested that compounds 5j (IC 50 value = 51.2 μM) and 5a (IC 50 value = 66.2 μM) possess promising antibiofilm inhibition when compared with the standard antifungal drug fluconazole (IC 50 = 40.0 μM). Two compounds 5a (MIC = 94.2 μg/mL) and 5f (MIC = 98.8 μg/mL) also exhibited good antifungal activity comparable to standard drug fluconazole (MIC = 50.0 μg/mL). The antibacterial screening against four strains of bacteria viz. E. coli, P. aeruginosa, B. subtilis, and S. aureus suggested their potential antibacterial activity and especially all the compounds except 5g were found more active than the standard drug ciprofloxacin against B. subtilis. To further gain insights into the possible mechanism of these compounds in biofilm inhibition through the agglutinin like protein (Als), molecular docking and molecular dynamics simulation studies were carried out. Molecular modeling studies suggested the clear role in inhibition of this protein and the resulting biofilm inhibitory activity. [ABSTRACT FROM AUTHOR]

[Display omitted] • Synthesis of Zn/Co LDH to remove Oxytetracycline from Wastewater. • Zn/Co LDH showed 79 % removal of OTC. • The maximum adsorption capacity was achieved at pH 8. • Langmuir isotherm model best suits the removal of OTC. • Pseudo-second-order kinetic model best suits the removal of OTC. • The adsorption mechanism was based on hydrogen bonding (H.B), π-π interaction, ion exchange, and electrostatic interaction. Zn/Co layer double hydroxide (LDH) was first time synthesized for the removal of oxytetracycline (OTC) from aqueous solution. It was characterization by XRD, FTIR, BET, and SEM. The adsorption capacity of Zn/Co LDH for OTC was investigated by batch experimental method at different parameters and adsorption capacity was significantly enhanced to 387.59 mg.g−1 at pH = 8 and T = 15 °C. The kinetic and isothermal studies were performed at the best-selected pH and temperature with the help of different models. The adsorption kinetics plots were consistent with the pseudo-second-order model (R2 = 0.9935), indicating chemical adsorption through electrostatic interactions. The adsorption isotherm curves were more accorded with the Langmuir model as compared to the Freundlich model (R2 = 0.9986) indicating the monolayer mechanism of adsorption. The adsorption mechanism was well explained by DFT studies. The study suggests Zn/Co LDH has great potential for the removal of OTC at a large scale for wastewater treatment. [ABSTRACT FROM AUTHOR]

The carbonic anhydrase (CA) inhibitory activity of newly synthesized compounds 4 – 21 against the human CA (hCA) isoforms I, II, IX, and XII was measured and compared to that of standard sulfonamide inhibitors, acetazolamide (AAZ) and SLC-0111. Among this series; benzensulfonamides 6 – 11 gave the best potent hCA inhibitors with inhibition constants (K Is) ranging from 81.9 to 456.6 nM (AAZ and SLC-0111: K Is , 250.0 and 5080 nM, respectively). Compounds 6 – 11 proved to be effective hCA II inhibitors (K Is , 8.9–51.5 nM); they were almost equally potent to AAZ (K I , 12.0 nM) and had superior potency to SLC-0111 (K I , 960.0 nM). For hCA IX inhibition, compounds 6 – 11 proved to be potent inhibitors, with K I values of 3.9–36.0 nM, which were greater than or equal to that of AAZ and greater than that of SLC-0111 (K Is , 25.0 and 45.0 nM, respectively). For hCA XII inhibitory activity, compounds 6 – 11 displayed effective inhibition with K I values ranging from 4.6 to 86.3 nM and were therefore comparable to AAZ and SLC-0111 (K Is , 5.7 and 4.5 nM, respectively). Molecular docking studies of compounds 6 , 7 , 10 , and 11 were conducted using the crystal structures of hCA isozymes I, II, IX, and XII to study their binding interactions for further lead optimization. Compounds 6 – 11 exhibited potent inhibitory activity against human isoforms CA I, II, IX, and XII (K I s: 81.9–456.6, 8.9–51.5, 3.9–36.0, and 4.6–86.3 nM respectively), with values comparable to that of the standard inhibitor, acetazolamide (AAZ; K I : 250.0, 12.0, 25.0, and 5.7 nM, respectively). Image 1 • A novel phthalimide with sulfonamide and carboxylate tails was synthesized. • CA I, II, IX, and XII inhibition profiles were evaluated. • New compounds were compared to standard sulfonamide inhibitors, (AAZ) and SLC-0111. • Among this series; benzensulfonamides 6 – 11 gave the best potent hCA inhibitors. • The molecular modeling was used to study the binding mode of compounds 6,7,10 &11. [ABSTRACT FROM AUTHOR]