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Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study
IntroductionCoronavirus disease 2019 (COVID-19) is an unprecedented pandemic, threatening human health worldwide. The need to produce novel...
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Mechanical and thermal properties of non-structural adhesive mortar using linear low-density polyethylene (LLDPE) aggregate substitution with vinyl acetate/ethylene (VAE) interface
Linear low-density polyethylene (LLDPE) is a type of plastic with a high percentage of solid waste and is hardly degradable. The characteristics of...
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Electrical and Structural Properties of Non-Reactive Dual Magnetron Sputter Deposited W–C Thin Films for MOSFET Gates
AbstractW–C thin films were prepared by non-reactive magnetron co-sputtering simultaneously from pure tungsten and carbon targets in an argon...
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Synthesis of (5aS)-2-benzylthio-3-cyano-4,5a,6,7,8,10-hexahydro-5H-pyrrolo[1,2-a]thieno[3,2-e][1,4]diazepine-5,10-diones
A convenient method was developed for the combinatorial synthesis of substituted (5a S )-2-benzylthio-3-cyano-4,5a,6,7,8,10-hexahydro-5 H -pyrrolo[1,2- a ]thieno[3,2-...
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Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals
ContextTo comprehend the microscopic property alterations within the ConMoS cluster ( n =1–5), this study investigates its internal interactions,...
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Identification of isothiazolones analogues as potent bactericidal agents against antibiotic resistant CRE and MRSA strains
Carbapenem-resistant Enterobacterales (CRE) has emerged as a worldwide spread nosocomial superbug exhibiting antimicrobial resistance (AMR) to all...
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Investigation of 3-Phenylcoumarin Derivatives as Potential Multi-target Inhibitors for Human Cholinesterases and Monoamine oxidases: A Computational Approach
Alzheimer’s disease (AD) is the predominant etiology of dementia, impacting a global population of approximately 50 million individuals. In the field...
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Synthesis, Antibacterial, Antioxidant and DFT Computational Studies of Acetophenone-Based Chalcone Derivatives
Six B-ring substituted chalcone derivatives were synthesized by aldol condensation reactions of acetophenone with ortho -, meta - and para -hydroxy and...
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Structural, Optical, Thermal and Non-isothermal Decomposition Behavior of PMMA Nanocomposites
The prepared PMMA/ZnO nanocomposites were examined by various analytical techniques to access their physio-chemical properties. The structural...
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Crystal Structure Analysis of 4-Oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines
The crystal structures of 8-R 1 -7-bromo-3- tert -butyl-1-R 2 -pyrazolo[5,1- c ][1,2,4]triazin-4(1 H )-ones 1a–c, 2a,c (R 1 = CN, CO 2 Et, NO 2 , R 2 = H, 1:1 and...
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Green pathway for the construction of aryl-1,8-naphthyridine-thiazole scaffolds and in vitro-antimicrobial evaluation, DNA binding interactions, viscosity measurements, molecular modeling studies and ADME properties
Ecofriendly approachable research can bring cost-effective technology; it is essential and desirable in the current state-of-the-art research. Green...
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Microwave-Assisted Synthesis, Characterization, Docking Studies and Molecular Dynamic of Some Novel Phenyl Thiazole Analogs as Xanthine Oxidase Inhibitor
A series of novel substituted 2-(4-bromophenyl)-4-phenylthiazole compounds 5a–h were synthesized by a simplified two-step process. First, the...
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Fragment merging approach for design, synthesis, and biological assessment of urea/acetyl hydrazide clubbed thienopyrimidine derivatives as GSK-3β inhibitors
New thienopyrimidine derivatives were designed and synthesized as GSK-3β inhibitors based on the structure of active binding site of GSK-3β enzyme....
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The Impact of Terminal Peptide Extensions of Retinal Inosine 5´Monophosphate Dehydrogenase 1 Isoforms on their DNA-binding Activities
The main structural difference between the mutation-susceptible retinal isoforms of inosine 5´-monophosphate dehydrogenase-1 (IMPDH-1) with the...
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Potential role of hydrazinyl 1,2,4-triazoles derivatives as acetylcholinesterase inhibitors: synthesis, biological evaluation, kinetics mechanism and molecular docking and simulation studies
In the current study, total six hydrazinyl 1,2,4-triazoles derivatives ( 5a–5f ) are reported. A new series of pyridine substituted 1,2,4-triazoles was...
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Discovery of natural dual inhibitors from ZINC database targeting thymic stromal lymphopoietin (TSLP) and interleukin-33 (IL-33) as potential anti-allergy agents
Allergic diseases, affecting millions worldwide, have shown a progressive increase in recent years. Existing anti-allergy drugs primarily target...
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Structural Optimization, Fungicidal Activities Evaluation and Structure-activity Relationship of Guanidine Derivatives from Buthus martensii Karsch
AbstractA guanidine compound was isolated and identified from Buthus martensii Karsch. Based on its characteristic structure, we used it as a lead...
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An Integrated Computational Approaches for Designing of Potential Piperidine based Inhibitors of Alzheimer Disease by Targeting Cholinesterase and Monoamine Oxidases Isoenzymes
The study aimed to evaluate the potential of piperidine-based 2H chromen-2-one derivatives against targeted enzymes, i.e., cholinesterase’s and...
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Selective Glucocorticoid Receptor Modulators
Unfortunately, chronic dosing of glucocorticoid receptor modulators (GRMs) is not possible due to their numerous unwanted side effects. An area of...
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Immobilization of the Bacillus licheniformis α-Amylase on Azole Functionalized Nanoparticle: More Active, Stable, and Usability
Enzymes are a powerful tool employed in industrial applications due to their high specificity and efficiency. Amylase enzymes play an important role...
