Open AccessMolecular optimization, docking, and dynamic simulation profiling of selective aromatic phytochemical ligands in blocking the SARS-CoV-2 S protein attachment to ACE2 receptor: an in silico approach of targeted drug designing
Author(s) -
Dipta Dey,
Parag Kumar Paul,
Salauddin Al Azad,
Mohammad Faysal Al Mazid,
Arman Mahmud Khan,
Md. Arman Sharif,
Md. Hafijur Rahman
Publication year - 2021
Publication title -
journal of advanced veterinary and animal research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.275
H-Index - 9
ISSN - 2311-7710
DOI - 10.5455/javar.2021.h481
Subject(s) - docking (animal) , in silico , chemistry , quantitative structure–activity relationship , virtual screening , pharmacophore , adme , homology modeling , stereochemistry , ligand (biochemistry) , drug discovery , combinatorial chemistry , receptor , biochemistry , enzyme , in vitro , medicine , nursing , gene
The comprehensive in silico study aims to figure out the most effective aromatic phytochemical ligands among a number from a library, considering their pharmacokinetic efficacies in blocking "angiotensin-converting enzyme 2 (ACE2) receptor-severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) S protein" complex formation as part of a target-specific drug designing.