Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors
A Yan, K Wang - Bioorganic & Medicinal Chemistry Letters, 2012 - Elsevier
Several QSAR (Quantitative Structure–Activity Relationships) models for predicting the
inhibitory activity of 404 Acetylcholinesterase inhibitors were developed. The whole dataset …
inhibitory activity of 404 Acetylcholinesterase inhibitors were developed. The whole dataset …
Molecular modeling studies of phenoxypyrimidinyl imidazoles as p38 kinase inhibitors using QSAR and docking
p38 Kinase plays a vital role in inflammation mediated by tumor necrosis factor-α (TNFα)
and interleukin-1β (IL-1β) pathways and inhibitors of p38 kinase provide effective approach …
and interleukin-1β (IL-1β) pathways and inhibitors of p38 kinase provide effective approach …
Structural analysis of α-glucosidase inhibitors by validated QSAR models using topological and hydrophobicity based descriptors
In the present investigation, QSAR analysis was performed on a data set consist of
structurally diverse compounds in order to investigate the role of its structural features on …
structurally diverse compounds in order to investigate the role of its structural features on …
Water mediated TBAB catalyzed synthesis of spiro-indoline-pyrano [3, 2-c] quinolines as α-amylase inhibitor and in silico studies
DB Upadhyay, RM Vala, SG Patel, PJ Patel… - Journal of Molecular …, 2023 - Elsevier
Herein, an efficient synthesis of spiro-indoline-pyrano [3, 2-c] quinolines derivatives of
spiroxindolines by the water-mediated three-component condensation reaction of 2 …
spiroxindolines by the water-mediated three-component condensation reaction of 2 …
[HTML][HTML] Design, synthesis, in silico testing, and in vitro evaluation of thiazolidinone-based benzothiazole derivatives as inhibitors of α-amylase and α-glucosidase
In this study, a stepwise reaction afforded thiazolidinone-based benzothiazole derivatives 1–
15, and the synthesized derivatives were then screened for biological significance and …
15, and the synthesized derivatives were then screened for biological significance and …
[HTML][HTML] QSAR modeling, molecular docking, dynamic simulation and ADMET study of novel tetrahydronaphthalene derivatives as potent antitubercular agents
A Moulishankar, T Sundarrajan - Beni-Suef University Journal of Basic and …, 2023 - Springer
Background Tuberculosis is an air-borne contagious disease caused by slow-growing
Mycobacterium tuberculosis (Mtb). According to Global Tuberculosis Report 2022, 1.6 …
Mycobacterium tuberculosis (Mtb). According to Global Tuberculosis Report 2022, 1.6 …
Field and atom-based 3D-QSAR models of chromone (1-benzopyran-4-one) derivatives as MAO inhibitors
Monoamine oxidases (MAOs) are flavo-enzymes that aid in the oxidative deamination of
neurotransmitters like dopamine, serotonin, and epinephrine. MAO inhibitors are …
neurotransmitters like dopamine, serotonin, and epinephrine. MAO inhibitors are …
2D-QSAR, 3D-QSAR, molecular docking and ADMET prediction studies of some novel 2-((1H-indol-3-yl) thio)-N-phenyl-acetamide derivatives as anti-influenza A …
Due to the emergence of drug-resistant strains of influenza A virus (IAV) in recent times, the
need to search and discover more potent anti-IAV inhibitors is of great interest, especially …
need to search and discover more potent anti-IAV inhibitors is of great interest, especially …
Biological, toxicological and molecular docking evaluations of isoxazoline-thiazolidine-2, 4-dione analogues as new class of anti-hyperglycemic agents
In this work, three isoxazoline-thiazolidine-2, 4-dione derivatives were synthesized and
characterized by FT-IR, 1H-NMR, 13C-NMR and ESI-MS spectrometry. All compounds have …
characterized by FT-IR, 1H-NMR, 13C-NMR and ESI-MS spectrometry. All compounds have …
Discovery of new 1,4-disubstituted 1,2,3-triazoles: in silico ADME profiling, molecular docking and biological evaluation studies
In this work, eight new 1, 2, 3-triazoles (6a–h) were synthesized from acetylenes'“click”
reaction with p-substituted azide derivatives. The structures of the compounds were …
reaction with p-substituted azide derivatives. The structures of the compounds were …