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 in silico approach of targeted drug designing

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 in silico approach of targeted drug designing

Objectives: The comprehensive in silico study aims to figure out the most effective aromatic phytochemical ligands among a number from a library, considering their pharmacokinetic effi¬cacies in blocking angiotensin-converting enzyme 2 (ACE2) receptorsevere acute respiratory syndrome coronavirus 2 (...

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Bibliographic Details
Main Authors: Dipta Dey, Parag Kumar Paul, Salauddin Al Azad, Mohammad Faysal Al Mazid, Arman Mahmud Khan, Md. Arman Sharif, Md. Hafijur Rahman
Format: Article
Language:English
Published: Network for the Veterinarians of Bangladesh 2021-03-01
Series:Journal of Advanced Veterinary and Animal Research
Subjects:
antiviral efficacy; molecular docking; dynamic simulation; principal component analysis; targeted drug designing
Online Access:http://www.ejmanager.com/fulltextpdf.php?mno=23612

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http://www.ejmanager.com/fulltextpdf.php?mno=23612

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