{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["8(1)"],"submitter":["Dey D"],"pubmed_abstract":["<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 dy"],"journal":["Journal of advanced veterinary and animal research"],"pagination":["24-35"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8043340"],"repository":["biostudies-literature"],"pubmed_title":["Molecular 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."],"pmcid":["PMC8043340"],"pubmed_authors":["Dey D","Al Azad S","Sharif MA","Rahman MH","Khan AM","Paul PK","Al Mazid MF"],"additional_accession":[]},"is_claimable":false,"name":"Molecular 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.","description":"<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 dy","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Mar","modification":"2025-04-19T17:04:56.988Z","creation":"2022-02-09T16:04:11.998Z"},"accession":"S-EPMC8043340","cross_references":{"pubmed":["33860009"],"doi":["10.5455/javar.2021.h481"]}}