Cost-effective synthesis of zinc oxide/crab shell-derived chitosan nanocomposite: Insights into its biomedical applications.

For biomedical applications, material scientists all over the world are working to develop cost-effective technologies and thereby synthesize new nanocomposite materials that are biocompatible, bioactive, scalable and naturally abundant. This study focuses on synthesizing and evaluating nanocomposites of zinc oxide (ZnO) and chitosan (CS) derived from crab shells, in three different weight proportions (1:0.5, 1:1, and 1:2).

Bicone nanoflower evolution and multi-peak emission of polymer caped Cu doped ZnO.

A low-temperature polymer-assisted wet chemical method was used to synthesise Cu-doped ZnO bicone nanoflowers at three different polyethylene glycol (PEG) concentrations. The effects of PEG concentration on the structural, morphological and optical properties of Cu doped ZnO nanostructures were studied. X-ray diffraction studies revealed that the as-synthesized Cu doped ZnO nanostructures are highly crystalline with a hexagonal wurtzite phase.

Behavioral assessment of intrinsically formed smart concrete using steel fibre and carbon black composite.

In recent years, health monitoring consists of the periodic observation and analysis of existing systems to predict and avoid structural breakdown, thereby saving lives and significantly lowering the cost of structural maintenance and repair. Normally, non-destructive testing techniques and sensor technology are used to detect damage in concrete structures are expensive in nature. Self-diagnosing or smart concrete has emerged a new paradigm in concrete research for damage detection.

Defect engineering for enhanced optical and photocatalytic properties of ZnS nanoparticles synthesized by hydrothermal method.

Defect engineering is a promising method for improving light harvesting in photocatalytic materials like Zinc sulphide (ZnS). By altering the S/Zn molar ratio during hydrothermal processes, Zn and S defects are successfully introduced into the ZnS crystal. The band structures can be modified by adding defects to the crystal structure of ZnS samples.

Effect of metal ion on optical, photoluminescence, morphological, and photocatalytic properties of ZnS nanoparticles.

The semiconducting materials of pure zinc sulfide (ZnS), 2.5 wt%, 5.0 wt%, 7.

Energy measurement of Am-Be neutrons by tagged neutron time-of-flight.

Neutron energy spectrum of a Am-Be source was measured in the energy range of 0.3 to ∼ 6.5 MeV using γ-ray tagged neutron time-of-flight method.

Feasibility study on application of ready mix concrete in construction projects in Nepal.

Ready mix concrete (RMC) is a new concreting concept in the Nepali construction industry introduced before one decade. The paper aims to assess the acceptance of ready mix for residential buildings of Nepal. The relation was developed for average compressive strength with slump value and water cement ratio based on laboratory test nominal mix M20 (1:1.

Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide.

The theoretical (Freebase, Cationic species) and experimental investigations on the molecular structural, spectroscopic characterization, and electronic properties of N2M5MB are reported. The most stable structure of the N2M5MB was analysed by employing Density Functional Theory (DFT) at different functional such as B3LYP, PBEPBE, TPSSTPSS and IEF-PCM (Freebase) and Cationic (B3LYP, IEF-PCM)/ 6-311++G (d,p) basis set level. The Potential Energy Scan (PES) analysis has been employed to investigate the conformational preference of the title molecule.

Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives.

The present work explores the structural parameters and vibrational frequencies as well as molecular interactions of benzodiazepine derivatives, such as clothiapine (CT), clozapine (CZ), and loxapine (LX). Employing fitting experimental data to theoretical results is used to assess the structural parameters of heading composites. The main assignment is passed out according to the overall distribution of energy of the vibrational modes.

Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde.

The quantum mechanical density functional theory (DFT) approach was used to analyze vibrational spectroscopy for the title compound 2-chloroquinoline-3-carboxaldehyde, and the observations were compared to experimental results. B3LYP with the 6-311++ G (d, p) basis set produces the optimized molecular structure and vibrational assignments. The charge delocalization and hyper conjugative interactions were studied using NBO analysis.

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug.

The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311++G(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED).

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile.

Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on molecular structure and on energy are implemented using the 6-311++G(d,p) basis set by DFT/B3LYP method. The UV-Vis spectrum of 5B3N2C was obtained by TD-DFT with chloroform as a solvent. The analysis of molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) were used to evaluate, the entire electron density and organic reactive sites of 5B3N2C.

Design, synthesis, spectral characterization and molecular docking studies of novel pyranoquinolinyl dihydropyridine carboxylates as potential antibacterial agents including Vibrio cholerae with minimal cytotoxity towards fibroblast cell line (L-929).

Novel pyranoquinolinyl dihydropyridine carboxylate (PDC) derivatives were designed by incorporating the multi-drug resistance modulating effects of 1,4 dihydropyridines along with potential antibacterial activity of quinolines in the molecular design. The designed PDC derivatives were synthesized by multi-step synthesis involving Michael addition, reduction followed by inverse electro demand Diels-Alder reaction to produce pyranoquinolinyl dihydropyridine carboxylates in good yields. All the PDC derivatives were characterized by H NMR, C NMR, FT-IR, Mass spectral and CHN analysis.

Polychromatic luminescence and improved antifungal performance of succinic acid in the lattice of L-Lysine monohydrochloride.

The incorporation of succinic acid (SA) in the lattice of L-Lysine monohydrochloride (LM) has opened the new avenue in the field of production and application of scintillator materials such as LED and antifungal drug. Crystalline trait and monoclinic structure were scanned by XRD. The existence of carbonyl, carboxylate and protonated amine group were confirmed through FTIR and UV spectra predicted the transmittance of SA: LM crystal.

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies.

Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6-311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values.

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative.

The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. The minimum energy conformer has been found by PES (Potential Energy Surface) and then the structure is optimized.

Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent.

1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) CHNOS also known as Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic elucidations and computational aspects using density functional methods. Along with spectral conclusions, further investigations on fundamental reactive properties such as electrical, optical, nonlinear combined with DFT simulations were performed. Molecular docking procedure supports the results of chosen appropriate antiprotozoal agent based on ligand-protein interactions.

Hepatic toxicological responses of SiO nanoparticle on Oreochromis mossambicus.

The present study was carried out to investigate the impact of various concentrations of SiO nanoparticles (SiO NP) on the commonly available freshwater fish Oreochromis mossambicus. The 96 h median lethal concentration (LC) of SiO NP was found to be between 270-280 ppm. This novel study has demonstrated histological alterations in the hepatic tissues and a dose-dependent depletion of tissue protein content and an elevated transaminases activity in the treated fish, which has facilitated understanding of the impact of SiO NP in O.

En route to Peptide Therapeutics for COVID 19: Harnessing Potential Antigenic Mimicry Between Viral and Human Proteins.

Molecular mimicry is a general strategy used by pathogens to infect the host cells. The emergence of SARS-CoV-2 virus has resulted in more than 6,700,000 infections and 390,000 deaths worldwide. Coronavirus disease (COVID-19) is an infectious disease caused by this virus.

Physico-chemical studies on binary aqueous solutions of Anti-Viral Influenza drugs.

The ultrasonic velocity, density, viscosity and absorption have been measured for solution of Influenza Anti-Viral drugs (Amantadine and Oseltamivir) are presented at room temperature 303K. By taking measurements of Anti Influenza Viral drugs at 0.2, 0.

Effect of L-aspartic acid on the growth, structure and spectral studies of Zinc (tris) Thiourea Sulphate (ZTS) single crystals.

Single crystals of pure and L-aspartic acid doped Zinc (Tris) Thiourea Sulphate (ZTS) were grown from aqueous solution by solution growth method. The cell parameters and structure of the grown crystals were determined by X-ray diffraction studies. The presence of functional group in the compound has been confirmed by FTIR and FT-Raman analysis.