Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

Continuing our antecedent work against COVID-19, a set of 5956 compounds of traditional Chinese medicine have been virtually screened for their potential against SARS-CoV-2 helicase (PDB ID: 5RMM). Initially, a fingerprint study with VXG, the ligand of the target enzyme, disclosed the similarity of...

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Bibliographic Details
Main Authors: Ahmed M. Metwaly, Alaa Elwan, Abdul-Aziz M. M. El-Attar, Sara T. Al-Rashood, Ibrahim H. Eissa
Format: Article
Language:English
Published: Wiley 2022-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2022/7270094
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