QSAR, molecular docking and ADMET properties in silico studies of novel 4, 5, 6, 7-tetrahydrobenzo [D]-thiazol-2-Yl derivatives derived from dimedone as potent anti …
A quantitative structure-activity relationship (QSAR) study is performed on 48 novel 4, 5, 6, 7-
tetrahydrobenzo [D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met …
tetrahydrobenzo [D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met …
Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures
The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation …
In the present study, a quantitative relationship between the biological inhibitory activity of
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
QSAR, ADMET In silico pharmacokinetics, molecular docking and molecular dynamics studies of novel bicyclo (aryl methyl) benzamides as potent GlyT1 inhibitors for …
Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1)
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods
In silico research was executed on forty unsymmetrical aromatic disulfide derivatives as
inhibitors of the SARS Coronavirus (SARS-CoV-1). Density functional theory (DFT) …
inhibitors of the SARS Coronavirus (SARS-CoV-1). Density functional theory (DFT) …
Rational design of novel pyridine-based drugs candidates for lymphoma therapy
Research efforts to develop an effective drug for lymphoma with minimal side effects are still
very slow. To aid the discovery of new lymphoma drug, we led an extensive in silico …
very slow. To aid the discovery of new lymphoma drug, we led an extensive in silico …
2D‐QSAR and molecular docking studies of carbamate derivatives to discover novel potent anti‐butyrylcholinesterase agents for Alzheimer's disease treatment
Abstract Currently, anti‐butyrylcholinesterase (anti‐BuChE) is among the greatest
therapeutic agents for the treatment of Alzheimer's disease. In this research, a series of 36 …
therapeutic agents for the treatment of Alzheimer's disease. In this research, a series of 36 …
2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic …
S Bathula, M Sankaranarayanan, B Malgija… - ACS …, 2023 - ACS Publications
The aurora kinase is a key enzyme that is implicated in tumor growth. Research revealed
that small molecules that target aurora kinase have beneficial effects as anticancer agents …
that small molecules that target aurora kinase have beneficial effects as anticancer agents …
QSAR study of N-substituted oseltamivir derivatives as potent avian influenza virus H5N1 inhibitors using quantum chemical descriptors and statistical methods
In silico modelling studies were executed on thirty two N-substituted oseltamivir derivatives
as inhibitors of influenza virus H5N1. Robust validated quantitative structure–activity …
as inhibitors of influenza virus H5N1. Robust validated quantitative structure–activity …
Research of new acetylcholinesterase inhibitors based on QSAR and molecular docking studies of benzene-based carbamate derivatives
In the current study, we carried out a quantitative structure–activity relationship study of a
series of thirty benzene-based carbamate derivatives reported as potential …
series of thirty benzene-based carbamate derivatives reported as potential …