… So, this study focused … modeling, virtual screening, ADMET, molecular docking and dynamic
simulation approaches to identify the possible natural antagonist against XIAP protein to …

… Our molecular docking routines demonstrated that this molecule led to the formation of three
interactions with the protein target, one of the Conventional Hydrogen Bond type (Tyr239 (…

… of our analysis with … molecular docking approach and virtual screening identified some
promising candidate SARS-CoV-2 inhibitors that may be considered for further clinical studies…

… We then present the general workflow of structure-based virtual screening and strategies to
… of this research field by summarizing prospective applications of virtual screening based on …

… Among these, 180 molecules were docked using AutoDock Vina … docking study with
AutoDock4 and molecular dynamics (MD) simulation studies, of 10 ns each, on the 17 molecules …

… The molecular docking and target based virtual screening studies have moved at a much
faster pace (Al-Khafaji et al., Citation2020; Das et al., Citation2020; Enmozhi et al., Citation2020…

… Virtual screening and followed up molecular docking resulted in Baicalin and Limonin as
the final lead molecules… Initial virtual screening of 100,000 natural compounds obtained from …

… In the present study, we have performed structure-based virtual high-throughput screening
of natural compounds from the ZINC database to find potential inhibitors of SGK1. Initially, hits …

… Molecular docking studies were performed with in silico-derived … Molecular docking studies
were executed in the presence of … This study holds immense potential for developing new …

… available against Coronavirus, we conducted virtual screening of phytochemicals to find
novel … The phytochemical library was subjected to virtual screening against molecular targets; …