Identifying the natural compound Catechin from tropical mangrove plants as a potential lead candidate against 3CLprofrom SARS-CoV-2: An integratedin silicoapproach

Dimensions

Jha, Rajat Kumar and Khan, Rameez Jabeer and Parthiban, A. and Singh, Ekampreet and Jain, Monika and Amera, Gizachew Muluneh and Singh, Rashmi Prabha and Ramachandran, Purvaja and Ramachandran, Ramesh and Sachithanandam, V. and Muthukumaran, Jayaraman and Singh, Amit Kumar (2022) Identifying the natural compound Catechin from tropical mangrove plants as a potential lead candidate against 3CLprofrom SARS-CoV-2: An integratedin silicoapproach. Journal of Biomolecular Structure and Dynamics, 40 (24). pp. 13392-13411. ISSN 0739-1102

Full text not available from this repository.

Abstract

This study investigates potential therapeutics against SARS-CoV-2 main protease (3CLpro) using 33 antiviral compounds from mangrove plants. Structure-based virtual screening, MD simulations, and MM/PBSA binding free energy calculations were performed. Catechin showed the highest binding affinity (−40.3 ± 3.1 kcal/mol) and structural stability, comparable to control molecule 3CLpro-N3 (−42.8 ± 5.1 kcal/mol), highlighting its potential as a therapeutic agent against SARS-CoV-2. © 2023 Elsevier B.V., All rights reserved.

Item Type: Article
Divisions: Arts and Science > School of Arts and Science, Chennai > Chemistry
Depositing User: Unnamed user with email techsupport@mosys.org
Last Modified: 02 Dec 2025 09:40
URI: https://vmuir.mosys.org/id/eprint/3043

Actions (login required)

View Item
View Item