biostudies-literatureUnknown8(1)Dey D<h4>Objectives</h4>The comprehensive <i>in silico</i> 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.<h4>Materials and methods</h4>A library of 57 aromatic pharmacophore phytochemical ligands was prepared from where the top five ligands depending on Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) and quantitative structure-activity relationship (QSAR)-based pharmacokinetic properties were considered. The selected ligands were optimized for commencing molecular docking and dyJournal of advanced veterinary and animal research24-35https://www.ebi.ac.uk/biostudies/studies/S-EPMC8043340biostudies-literatureMolecular optimization, docking, and dynamic simulation profiling of selective aromatic phytochemical ligands in blocking the SARS-CoV-2 S protein attachment to ACE2 receptor: an <i>in silico</i> approach of targeted drug designing.PMC8043340Dey DAl Azad SSharif MARahman MHKhan AMPaul PKAl Mazid MFfalseMolecular optimization, docking, and dynamic simulation profiling of selective aromatic phytochemical ligands in blocking the SARS-CoV-2 S protein attachment to ACE2 receptor: an <i>in silico</i> approach of targeted drug designing.<h4>Objectives</h4>The comprehensive <i>in silico</i> 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.<h4>Materials and methods</h4>A library of 57 aromatic pharmacophore phytochemical ligands was prepared from where the top five ligands depending on Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) and quantitative structure-activity relationship (QSAR)-based pharmacokinetic properties were considered. The selected ligands were optimized for commencing molecular docking and dy2021-01-01T00:00:00Z2021 Mar2025-04-19T17:04:56.988Z2022-02-09T16:04:11.998ZS-EPMC80433403386000910.5455/javar.2021.h481