Molecular docking and dynamics study to explore phytochemical ligand molecules against the main protease of SARS-CoV-2 from extensive phytochemical datasets
Background The high transmission and pathogenicity of SARS-CoV-2 has led to a pandemic
that has halted the world's economy and health. The newly evolved strains and scarcity of …
that has halted the world's economy and health. The newly evolved strains and scarcity of …
Bioremediation potential of laccase for catalysis of glyphosate, isoproturon, lignin, and parathion: Molecular docking, dynamics, and simulation
P Bhatt, K Bhatt, WJ Chen, Y Huang, Y Xiao… - Journal of Hazardous …, 2023 - Elsevier
The present study aimed to investigate the catalytic degradation produced by laccase in the
detoxification of glyphosate, isoproturon, lignin polymer, and parathion. We explored …
detoxification of glyphosate, isoproturon, lignin polymer, and parathion. We explored …
[HTML][HTML] Molecular docking as a potential approach in repurposing drugs against COVID-19: A systematic review and novel pharmacophore models
M Fadlalla, M Ahmed, M Ali, AA Elshiekh… - Current Pharmacology …, 2022 - Springer
Abstract Purpose of Review This article provides a review of the recent literature related to
the FDA-approved drugs that had been repurposed as potential drug candidates against …
the FDA-approved drugs that had been repurposed as potential drug candidates against …
Binding interaction of glyphosate with glyphosate oxidoreductase and C–P lyase: Molecular docking and molecular dynamics simulation studies
P Bhatt, T Joshi, K Bhatt, W Zhang, Y Huang… - Journal of Hazardous …, 2021 - Elsevier
Widespread application of glyphosate poses a threat to living organisms. Microbial strains
are able to degrade glyphosate via contrasting metabolic pathways with the help of …
are able to degrade glyphosate via contrasting metabolic pathways with the help of …
Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2
S Mahmud, MAR Uddin, GK Paul… - Briefings in …, 2021 - academic.oup.com
The new coronavirus (SARS-CoV-2) halts the world economy and caused unbearable
medical emergency due to high transmission rate and also no effective vaccine and drugs …
medical emergency due to high transmission rate and also no effective vaccine and drugs …
Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha
Inflammatory bowel disease is a chronic disorder of the large intestine with the prevalence of
approximately 400 cases in 100000, and it is rising day by day. However, several drugs like …
approximately 400 cases in 100000, and it is rising day by day. However, several drugs like …
[HTML][HTML] Open data and algorithms for open science in AI-driven molecular informatics
Recent years have seen a sharp increase in the development of deep learning and artificial
intelligence-based molecular informatics. There has been a growing interest in applying …
intelligence-based molecular informatics. There has been a growing interest in applying …
[HTML][HTML] Computational simulations identified marine-derived natural bioactive compounds as replication inhibitors of SARS-CoV-2
The rapid spread of COVID-19, caused by the novel severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), is a worldwide health emergency. Unfortunately, to date, a …
coronavirus 2 (SARS-CoV-2), is a worldwide health emergency. Unfortunately, to date, a …
Novel Drug Design for Treatment of COVID‐19: A Systematic Review of Preclinical Studies
S Mousavi, S Zare, M Mirzaei… - Canadian Journal of …, 2022 - Wiley Online Library
Background. Since the beginning of the novel coronavirus (SARS‐CoV‐2) disease
outbreak, there has been an increasing interest in discovering potential therapeutic agents …
outbreak, there has been an increasing interest in discovering potential therapeutic agents …
[HTML][HTML] Identification of and mechanistic insights into sars-cov-2 main protease non-covalent inhibitors: An In-Silico study
JX Shen, WW Du, YL Xia, ZB Zhang, ZF Yu… - International Journal of …, 2023 - mdpi.com
The indispensable role of the SARS-CoV-2 main protease (Mpro) in the viral replication
cycle and its dissimilarity to human proteases make Mpro a promising drug target. In order to …
cycle and its dissimilarity to human proteases make Mpro a promising drug target. In order to …