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Thirteen carbon materials were tested as sorbent layers in bar adsorbent microextraction (BAμE) to monitor hint amounts of 10 common pharmaceutical compounds (PhCs) in surface and groundwater matrices such as surface and groundwater, saltwater, spring water, and sewage. The persistence of trace amounts of three organophosphate insect repellent and cis and trans permethrin (PERM) in water quality matrices is suggested using bar adsorptive microextraction in conjunction with microliquid dissolution accompanied by significant volume injection-gas chromatography-mass spectroscopic analysis able to operate in the particular ion monitoring acquisition mode. Using BAμE to compare several sorbent coatings (five porous carbon and six polymers), it was discovered that activated carbon (AC2) was the optimum compromise among specificity and effectiveness. 17-estradiol, estrone, sulfamethoxazole, diclofenac, triclosan, gemfibrozil, 17-ethinylestradiol, mefenamic acid, and clofibric acid were chosen as system drugs to represent different treatment groups. Despite their lower porosity, statistics revealed that low-T-activated hydrochars, made from carbohydrates and a eutectic salt mixture at constant temperature (e.g., 180°C) and autogenerated pressures, could compete at the top level commercially carbonaceous materials in this purpose. These L-T-activated hydrochars had the best overall recovery (between 21.8 and 83.5 percent) for the simultaneous analysis of ten targeted PhCs with very different physical and chemical possessions, utilizing higher-efficiency liquid chromatography diode array identification.

Due to the obvious minimal doses of drugs in biological matrices as well as the societal difficulties caused by methamphetamine usage, methamphetamine identification is critical in clinical and forensic laboratories. Because of their simple and inexpensive production procedure, as well as their excellent selectivity and sensitivity, polymeric carbon-based nanocomposites are strong contenders for the diffusive solid-phase extraction approach. The diffusive solid-phase extraction absorbent nanographene oxide polypyrrole composite was produced and used to recover methamphetamine from a complicated urine substrate. The generated NGPPC was fully characterized, and the significant extracting parameters have been explored using the one-parameter-at-a-time strategy. NGOPC is being used to extract methamphetamine using a urine medium with high efficiency. The NGPPC synthesizing procedure was easy, and the extraction method will demonstrate good repeatability. Moreover, the practical and efficient synthesis process stimulates the use of carbon-based compounds in various extraction procedures. As for detecting and quantifying equipment, HPLC monitors are being used. 300 mL methanol, 7 min extracting and desorption duration, 5000 mixing frequency, urinary pH value of 20, 40 mg adsorption, and 5 mL amount of urine were the optimal extraction variables. Following tracing the calibration graph, the method’s linear ranges were determined to be 40-600 ng/ml. The detection limits (LOD) and quantitation limits (LOQ), correspondingly, were 10 and 35.80 ng/mL. The proposed methodology seemed to have a detection range of 9 ng/mL. The suggested approach’s applicability in numerous characterization and medical facilities was proven by the examination of addicted subjects using the proposed technique. For successful extraction of methamphetamine using biological urine samples, the carbon-based adsorbent was being used as diffusive solid-phase extraction adsorption.

We study the theoretical and simulated shielding properties of 69P2O5–10Gd2O3–10BaO–10ZnO–1Er2O3 and 69P2O5–10GdF3–10BaO–10ZnO-1Er2O3 glasses. We exploit advanced simulation (MCNPX) and Phy-X, an online Photon Shielding and Dosimetry software, in the 0.001–15 MeV energy range, to calculate the linear attenuation coefficient and mass attenuation coefficients of the samples. The obtained mass attenuation coefficient is then used to calculate the critical radiation shielding characteristics, such as the half-value layer, mean free path, tenth value layer, and effective atomic number. The calculated LAC values range from 108.759 to 0.097 and from 84.124 to 0.087 cm−1 while HVL values range from 0.006 to 7.164 and from 0.008 to 8.013 cm, and MFP values vary from 0.009 to 10.335 and from 0.012 to 11.561 cm for ZBaOEr and ZBaFEr, respectively, with energy ranging from 0.015 to 15 MeV. We find that the results obtained from MCNPX and Phy-X are consistent with each other, based on the computed relative difference. The glass sample containing Gd2O3 exhibits better shielding properties than the one with GdF3, over the entire energy range. Our examined glass samples are thick enough to substantially lessen the intensity of incident X-rays and gamma rays.

The present research work reports the facile and green synthesis of TiO2 nanoparticles from Phyllanthus niruri leaf extract using the coprecipitation method. The plant biomolecules were responsible for the nanoproduction and exhibited reduction and stabilization activity. The green synthesized TiO2 nanoparticles were analyzed in various characterization methods. The crystalline size (23 nm) and anatase phase of TiO2 nanoparticles were analyzed from X-ray diffraction study. The reduction and stabilization response functional group of TiO2 nanoparticles was studied from FTIR analysis. The optical properties of TiO2 nanoparticles were constructed from the UV-DRS technique, and their calculated bandgap is 3.16 eV. The spherical morphology and their existing materials were identified using FESEM with EDX. The catalytic activity of TiO2 nanoparticles was examined against methylene blue dye under ultraviolet and visible light irradiation. It was detected that ultraviolet irradiation showed higher photocatalytic activity than visible light irradiation. In addition, visible light irradiation provides the above 90 percentage degradation of methylene blue dye. Hence, TiO2 nanoparticles were proposed as a potential catalyst of photocatalytic dye degradation application and water remediation activities.

Herein, the aggregation manner of the mixture of polyvinyl alcohol (PVA) and tetradecyltrimethylammonium bromide (TTAB) was performed in polyols (glucose, maltose and galactose) media over 300.55–320.55 K temperatures range with 5 K interval through conductivity measurement method. The micelle formation of TTAB + PVA mixture was identified by the assessment of critical micelle concentration (CMC) from the plots of specific conductivity (κ) versus TTAB concentration. The degree of micelle ionization (α), the extent of bound counter ions (β) as well as thermodynamic properties ( Δ G m 0 ${\Delta}{G}_{m}^{0}$ , Δ H m 0 ${\Delta}{H}_{m}^{0}$ and Δ S m 0 ${\Delta}{S}_{m}^{0}$ ) of TTAB + PVA systems have been estimated. The CMC values reveal that the micelle formation of TTAB + PVA mixture experience an enhancement in the manifestation of polyols. The values of free energy of micellization ( Δ G m 0 ${\Delta}{G}_{m}^{0}$ ) are negative for the TTAB + PVA system in aqueous polyols media, suggesting a spontaneous aggregation phenomenon. The Δ H m 0 ${\Delta}{H}_{m}^{0}$ and Δ S m 0 ${\Delta}{S}_{m}^{0}$ values of TTAB + PVA systems direct that the PVA molecule interacts with TTAB through the exothermic, ion-dipole, and hydrophobic interactions. The thermodynamic properties of transfer were also determined for the move of TTAB + PVA mixture from H2O to water + polyols mixed solvents. The values of compensation temperature (T c) and intrinsic enthalpy gain ( Δ H m 0 , ∗ ${\Delta}{H}_{m}^{0,\ast }$ ) were evaluated and discussed for the studied system.

Abstract In this study, a set of dietary polyphenols was comprehensively studied for the selective identification of the potential inhibitors/modulators for galectin-1. Galectin-1 is a potent prognostic indicator of tumor progression and a highly regarded therapeutic target for various pathological conditions. This indicator is composed of a highly conserved carbohydrate recognition domain (CRD) that accounts for the binding affinity of β-galactosides. Although some small molecules have been identified as galectin-1 inhibitors/modulators, there are limited studies on the identification of novel compounds against this attractive therapeutic target. The extensive computational techniques include potential drug binding site recognition on galectin-1, binding affinity predictions of ~ 500 polyphenols, molecular docking, and dynamic simulations of galectin-1 with selective dietary polyphenol modulators, followed by the estimation of binding free energy for the identification of dietary polyphenol-based galectin-1 modulators. Initially, a deep neural network-based algorithm was utilized for the prediction of the druggable binding site and binding affinity. Thereafter, the intermolecular interactions of the polyphenol compounds with galectin-1 were critically explored through the extra-precision docking technique. Further, the stability of the interaction was evaluated through the conventional atomistic 100 ns dynamic simulation study. The docking analyses indicated the high interaction affinity of different amino acids at the CRD region of galectin-1 with the proposed five polyphenols. Strong and consistent interaction stability was suggested from the simulation trajectories of the selected dietary polyphenol under the dynamic conditions. Also, the conserved residue (His44, Asn46, Arg48, Val59, Asn61, Trp68, Glu71, and Arg73) associations suggest high affinity and selectivity of polyphenols toward galectin-1 protein. Graphic Abstract

In this study, Activated carbon/Silver/Titanium dioxide nanocomposite was successfully synthesized by hydrothermal method using jasmine flower extract. The reactions of reduction, stabilization and capping were executed from the biomolecules of jasmine flower extract. The decoration of activated carbon and noble metal to the metal oxide enhanced the properties in all ways. As the modified structural, optical and morphological properties of as-prepared nanocomposite were characterized using various techniques such as X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), UV–visible spectroscopy, Scanning electron microscope (SEM) with Energy dispersive X-ray spectroscopy (EDX), and Transmission electron microscope (TEM). The photocatalytic activities under sunlight were evaluated by the degradation of methylene blue (MB). Antibacterial activity was tested against E. coli and S. aureus. The characterization results show that the Activated carbon/Silver/Titanium dioxide nanocomposite is crystalline, needle like morphology and highly optically active catalyst. The investigated Activated carbon/Silver/Titanium dioxide nanocomposite shows 96% maximum degradation efficiency at the end of 120 min under visible light irradiation. The degradation efficiency and antibacterial activity are readily higher than that of commercial TiO2. The plasmonic support to the activated carbon and titanium nanoparticles creates a large surface area, active sites and accelerated the free radical generation. These characteristics demonstrated that the prepared Activated carbon/Silver/Titanium dioxide nanocomposite material is highly suitable for the decomposition of methylene blue and wastewater treatment.

The intensified quest for efficient materials drives us to study the alkali (Na)-based niobate (NaNbO3) and tantalate (NaTaO3) perovskites while exploiting the first-principles approach based on density functional theory, coded within WIEN2K. While using the Birch Murnaghan fit, we find these materials to be stable structurally. Similarly, the ab-initio molecular dynamics simulations (AIMD) at room temperature reveals that the compounds exhibit no structural distortion and are stable at room temperature. By using the recommended modified Becke–Johnson potential, we determine the electronic characteristics of the present materials providing insight into their nature: they are revealed to be indirect semiconductors with the calculated bandgaps of 2.5 and 3.8 eV for NaNbO3 and NaTaO3, respectively. We also determine the total and partial density of states for both materials and the results obtained for the bandgap energies of these materials are consistent with those determined by the band structure. We find that both compounds exhibit transparency to the striking photon at low energy and demonstrate absorption and optical conduction in the UV region. The elastic study shows that these compounds are mechanically stable, whereas NaNbO3 exhibits stronger ability to withstand compressive as well as shear stresses and resists change in shape while NaTaO3 demonstrates weaker ability to resist change in volume. We also find that none of the compound is perfectly isotropic and NaNbO3 and NaTaO3 are ductile and brittle in nature, respectively. By studying the optical properties of these materials, we infer that they are promising candidates for applications in optoelectronic devices. We believe that this report will invoke the experimental studies for further investigation.

Biliary tract cancer (BTC) is constituted by a heterogeneous group of malignant tumors that may develop in the biliary tract, and it is the second most common liver cancer. Human ribonucleotide reductase M1 (hRRM1) has already been proven to be a potential BTC target. In the current study, a de novo design approach was used to generate novel and effective chemical therapeutics for BTC. A set of comprehensive pharmacoinformatics approaches was implemented and, finally, seventeen potential molecules were found to be effective for the modulation of hRRM1 activity. Molecular docking, negative image-based ShaEP scoring, absolute binding free energy, in silico pharmacokinetics, and toxicity assessments corroborated the potentiality of the selected molecules. Almost all molecules showed higher affinity in comparison to gemcitabine and naphthyl salicylic acyl hydrazone (NSAH). On binding interaction analysis, a number of critical amino acids was found to hold the molecules at the active site cavity. The molecular dynamics (MD) simulation study also indicated the stability between protein and ligands. High negative MM-GBSA (molecular mechanics generalized Born and surface area) binding free energy indicated the potentiality of the molecules. Therefore, the proposed molecules might have the potential to be effective therapeutics for the management of BTC.

A new series of thieno nucleus embellished trinuclear (19, 20) and tetranuclear (21-24) nitrogen heteroaryl have been synthesized by the Suzuki cross-coupling reaction using bis(triphenylphosphine)palladium(II) dichloride. All the synthesized compounds were characterized by IR

Visible light-driven photocatalyst BiFeO3 (BFO) nanoparticles were synthesised by the auto-combustion method. The honey was used to fuel the auto combustion method to synthesise the BFO nanoparticles. The structural, optical and morphological activities of the bismuth loaded BFO nanoparticles were characterised by X-ray diffraction (XRD), FTIR, UV, photoluminescence (PL) and SEM analysis, respectively. The bismuth content modifies the lattice parameters of XRD and reduces the bandgap energy. The observed crystallite size varies from 19 to 27 nm and the bandgap region is 2.07 to 2.21 eV. The photo-charge carriers increased upon the BFO nanoparticles and their emission at 587 nm in the visible region of the PL spectrum. The 2% bismuth loaded BFO nanoparticles showed better morphology than 0% and 5% bismuth loaded BFO nanoparticles. The oxidation state of BFO nanoparticles and their binding energies were characterised by X-ray Photoelectron Spectroscopy (XPS) analysis. The methylene blue dye (MB) degradation against 2% BFO nanoparticles showed enhanced catalytic activity (81%) than the remaining samples of BFO nanoparticles. The bacterial activity of BFO nanoparticles was assessed against Gram-positive and Gram-negative bacteria, including S. aureus and E. coli. 2% Excess bismuth BFO nanoparticles exhibit better antibacterial activity. Comparatively, 2% Excess bismuth BFO nanoparticles derived an outstanding crystallinity, charge separation, and reduced bandgap activities. Based on these findings, BFO nanoparticles may be applicable in drug delivery and water remediation applications.

Aim and Objective:: At present, the world is facing a global pandemic threat of SARSCoV- 2 or COVID-19 and to date, there are no clinically approved vaccines or antiviral drugs available for the treatment of coronavirus infections. Studies conducted in China recommended the use of liquorice (Glycyrrhiza species), an integral medicinal herb of traditional Chinese medicine, in the deactivation of COVID-19. Therefore, the present investigation was undertaken to identify the leads from the liquorice plant against COVID-19 using molecular docking simulation studies. Materials and Methods:: A set of reported bioactive compounds of liquorice were investigated for COVID-19 main protease (Mpro) inhibitory potential. The study was conducted on Autodock vina software using COVID-19 Mpro as a target protein having PDB ID: 6LU7. Results: Out of the total 20 docked compounds, only six compounds showed the best affinity towards the protein target, which included glycyrrhizic acid, isoliquiritin apioside, glyasperin A, liquiritin, 1-methoxyphaseollidin and hedysarimcoumestan B. From the overall observation, glycyrrhizic acid followed by isoliquiritin apioside demonstrated the best affinity towards Mpro representing the binding energy of -8.6 and -7.9 Kcal/mol, respectively. Nevertheless, the other four compounds were also quite comparable with the later one. Conclusion:: From the present investigation, we conclude that the compounds having oxane ring and chromenone ring substituted with hydroxyl 3-methylbut-2-enyl group could be the best alternative for the development of new leads from liquorice plant against COVID-19.

Abstract Worldwide coronavirus disease 2019 (COVID-19) outbreak is still threatening global health since its outbreak first reported in the late 2019. The causative novel virus has been designated as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Although COVID-19 emergent with significant mortality, there is no availability of definite treatment measures. It is now extremely desirable to identify potential chemical entities against SARS-CoV-2 for the treatment of COVID-19. In the present study, a state-of-art virtual screening protocol was implemented on three anti-viral specific chemical libraries against SARS-CoV-2 main protease (Mpro). Particularly, viewing the large-scale biological role of Mpro in the viral replication process it has been considered as a prospective anti-viral drug target. Herein, on collected 79,892 compounds, hierarchical multistep docking followed by relative binding free energy estimation has been performed. Thereafter, implying a user-defined XP-dock and MM-GBSA cut-off scores as −8.00 and −45.00 kcal/mol, chemical space has been further reduced. Exhaustive molecular binding interactions analyses and various pharmacokinetics profiles assessment suggested four compounds (ChemDiv_D658-0159, ChemDiv_F431-0433, Enamine_Z3019991843 and Asinex_LAS_51389260) as potent inhibitors/modulators of SARS-CoV-2 Mpro. In-depth protein–ligand interactions stability in the dynamic state has been evaluated by 100 ns molecular dynamics (MD) simulation studies along with MM-GBSA-based binding free energy estimations of entire simulation trajectories that have revealed strong binding affinity of all identified compounds towards Mpro. Hence, all four identified compounds might be considered as promising candidates for future drug development specifically targeting the SARS-CoV-2 Mpro; however, they also need experimental assessment for a better understanding of molecular interaction mechanisms. Graphic abstract

Abstract Transmembrane protease serine-2 (TMPRSS2) is a cell-surface protein expressed by epithelial cells of specific tissues including those in the aerodigestive tract. It helps the entry of novel coronavirus (n-CoV) or Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) in the host cell. Successful inhibition of the TMPRSS2 can be one of the crucial strategies to stop the SARS-CoV-2 infection. In the present study, a set of bioactive molecules from Morus alba Linn. were screened against the TMPRSS2 through two widely used molecular docking engines such as Autodock vina and Glide. Molecules having a higher binding affinity toward the TMPRSS2 compared to Camostat and Ambroxol were considered for in-silico pharmacokinetic analyses. Based on acceptable pharmacokinetic parameters and drug-likeness, finally, five molecules were found to be important for the TMPRSS2 inhibition. A number of bonding interactions in terms of hydrogen bond and hydrophobic interactions were observed between the proposed molecules and ligand-interacting amino acids of the TMPRSS2. The dynamic behavior and stability of best-docked complex between TRMPRSS2 and proposed molecules were assessed through molecular dynamics (MD) simulation. Several parameters from MD simulation have suggested the stability between the protein and ligands. Binding free energy of each molecule calculated through MM-GBSA approach from the MD simulation trajectory suggested strong affection toward the TMPRSS2. Hence, proposed molecules might be crucial chemical components for the TMPRSS2 inhibition. Graphic abstract

This research is a recent effort to explore some new heterocyclic compounds as novel and potential nonstructural protein-16-nonstructural protein-10 (Nsp16-Nsp10) inhibitors for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) inhibition. The SARS-CoV-2 is causative agent of coronavirus disease 2019 (COVID-19) pandemic. A set of 58 molecules belongs to the naphthyridine and quinoline derivatives have been recently synthesized and considered for structure-based virtual screening against Nsp16-Nsp10. Molecular docking was virtually performed to screen for anti-SARS-CoV-2 activity against Nsp16-Nsp10. Fourteen out of fifty-eight compounds were exhibited binding affinity higher than co-crystal bound ligand s-adenosylmethionine (SAM) toward Nsp16-Nsp10. Further, the in silico pharmacokinetics assessment was carried out and it was found that two molecules possess the acceptable pharmacokinetic profile, hence considered promising Nsp16-Nsp10 inhibitors. The binding interaction analysis was revealed some crucial binding interactions between the final selected two molecules and ligand-binding amino acid residues of Nsp16-Nsp10 protein. In order to explore the characteristics of the protein-ligand complex and how selected small molecules retained inside the receptor cavity in dynamic states, all-atoms conventional molecular dynamics (MD) simulation was performed. Several factors were obtained from the MD simulation trajectory evidently suggested the potentiality of the molecules and stability of the protein-ligand complex. Finally, the binding affinity of both molecules and SAM was explored through the MM-GBSA approach which explained that both molecules possess strong affection towards the Nsp16-Nsp10. Hence, from the pharmacoinformatics assessment, it can be concluded that both heterocyclic compounds might be crucial for SARS-CoV-2 inhibition, subjected to experimental validation.Communicated by Ramaswamy H. Sarma.

The recent outbreak of the 2019 novel coronavirus disease (COVID-19) has been proved as a global threat. No particular drug or vaccine has not yet been discovered which may act specifically against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) and causes COVID-19. For this highly infectious virus, 3CL-like main protease (3CLpro) plays a key role in the virus life cycle and can be considered as a pivotal drug target. Structure-based virtual screening of DrugBank database resulted in 20 hits against 3CLpro. Atomistic 100 ns molecular dynamics of five top hits and binding energy calculation analyses were performed for main protease-hit complexes. Among the top five hits, Nafarelin and Icatibant affirmed the binding energy (g_MMPBSA) of –712.94 kJ/mol and –851.74 kJ/mol, respectively. Based on binding energy and stability of protein-ligand complex; the present work reports these two drug-like hits against SARS-CoV-2 main protease. Communicated by Ramaswamy H. Sarma

Metal oxide photocatalyst is one of the promising photocatalysts in the water remediation process. The present work is aimed at synthesizing the green production of TiO2 (G-TiO2) nanoparticles from mulberry plant extract. Plant phytochemicals serve a different role to produce the nanophase particles. The bioreductant is safer and noxious free compound for synthesizing the G-TiO2 nanoparticles. The synthesized G-TiO2 nanoparticles in anatase phase and their crystallite size of 24 nm were characterized from X-ray diffraction analysis. The Ti-O bonding and plant derivatives and their reduction were confined from FTIR analysis. The wide bandgap of G-TiO2 nanoparticles (3.16 eV) and their optical characterization were captured from UV-DRS analysis. The spherical surface morphology and their Ti and O elemental configurations were characterized from FESEM with EDX technique. The photocatalytic dye degradation was examined against methylene blue dye, and their pseudo-first-order kinetics were evaluated. The cyclic experiments declared their catalytic potential. The bacterial resistance of G-TiO2 nanoparticles was examined against gram-positive and gram-negative bacteria. Hence, the catalytic potential and bacterial stability of G-TiO2 nanoparticles are the powerful candidate for water remediation and biomedical applications.

Reinforcing fibers, nanofillers, matrix materials, and manufacturing techniques all have a role in the mechanical characteristics of hybrid composites. MWCNTs-reinforced E-glass/Kevlar/epoxy composites are appropriate fillers for structural applications. The impact of different concentrations of MWCNT fillers (0.4%, 0.8%, and 1.2% wt) on the mechanical characteristics of hybrid composites has been studied. Tensile and bending strength, as well as hardness, were measured in compression-molded composites. The effects of compression pressure, mold temperature, and applied pressure on hybrid (0.8% MWCNT) were investigated. When it came to composite tensile and bending strength, compression pressure was the most important factor, closely succeeded by mold temperature and pressure period. Compression molding were optimized, resulting in a tensile strength of 183 MPa, a bending strength of 158.3 MPa, and a hardness value of 23.8 HV.

A comparative study of chiral separation of pantoprazole and rabeprazole is carried out using supercritical fluid chromatography and high-performance liquid chromatography. The columns used were Chiralpak IA and Chiralpak IE. The best mobile phase in supercritical fluid chromatography was carbon dioxide-0.2% triethylamine in methanol (60:40) and 0.1% triethylamine in n-hexane-ethanol (50:50) in high-performance liquid chromatography. For supercritical fluid chromatography, values of the retention factor of pantoprazole enantiomers were 3.97 and 4.88. These values for rabeprazole enantiomers were 6.10 and 7.52. The values of separation and resolution factor for pantoprazole and rabeprazole were 1.23 and 1.23 and 2.20 and 3.36, respectively. Similarly, for high-performance liquid chromatography, the values of retention factor for enantiomers of pantoprazole were 4.02 and 7.32. These values for rabeprazole enantiomers were 5.32 and 7.88, respectively. The values of separation and resolution factor for pantoprazole and rabeprazole were 1.82 and 1.48 and 9.22 and 6.58, respectively. A comparison was carried out, which confirmed supercritical fluid chromatography as the best method due to its fastness, eco-friendly, and inexpensiveness. The reported methods are effective, efficient, and reproducible and may be used to separate and identify pantoprazole and rabeprazole in any unknown samples.