[HTML][HTML] Identification of natural inhibitors against SARS-CoV-2 drugable targets using molecular docking, molecular dynamics simulation, and MM-PBSA approach
PP Kushwaha, AK Singh, T Bansal, A Yadav… - Frontiers in cellular …, 2021 - frontiersin.org
The present study explores the SARS-CoV-2 drugable target inhibition efficacy of
phytochemicals from Indian medicinal plants using molecular docking, molecular dynamics
(MD) simulation, and MM-PBSA analysis. A total of 130 phytochemicals were screened
against SARS-CoV-2 Spike (S)-protein, RNA-dependent RNA polymerase (RdRp), and
Main protease (Mpro). Result of molecular docking showed that Isoquercetin potentially
binds with the active site/protein binding site of the Spike, RdRP, and Mpro targets with a …
phytochemicals from Indian medicinal plants using molecular docking, molecular dynamics
(MD) simulation, and MM-PBSA analysis. A total of 130 phytochemicals were screened
against SARS-CoV-2 Spike (S)-protein, RNA-dependent RNA polymerase (RdRp), and
Main protease (Mpro). Result of molecular docking showed that Isoquercetin potentially
binds with the active site/protein binding site of the Spike, RdRP, and Mpro targets with a …