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Current Topics in Peptide & Protein Research  → Volumes  →  Volume 25 
Abstract
Molecular simulation of diverse biomolecules inhibiting the SARS-CoV-2 RdRp function
Ilyes Zatla, Lamia Boublenza
Pages: 13 - 26
Number of pages: 14
Current Topics in Peptide & Protein Research
Volume 25 

Copyright © 2024 Research Trends. All rights reserved

ABSTRACT
 
In December 2019, the world witnessed the emergence of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) in Wuhan, which subsequently led to a devastating global pandemic. In response to this crisis, considerable efforts have been devoted to developing preventive and therapeutic measures, with a focus on natural products showing promise in combatting COVID-19. Employing computational methods, this study aims to screen and identify six potential natural antiviral compounds capable of targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp). Molecular docking simulations were utilized to predict and analyze the binding interactions between these selected compounds and the target protein, considering factors like binding affinity, interaction patterns, and structural compatibility within active sites. The analysis revealed varying degrees of binding stability among these ligands. Notably, rhodatin exhibited the most stable interaction with RdRp, with a relatively constant Root Mean Square Deviation (RMSD) oscillation, while astaxanthin, cannabidiol, capsaicin, and cladosin C achieved stable binding poses after initial fluctuations in RMSD. However, Kappa-carrageenan demonstrated the least stable binding affinity. The research results were further supported by structural dynamics analysis, which identified critical interacting residues and interactions influencing ligand binding stability. Overall, the study offers significant insights into the binding characteristics of these natural products with RdRp, with rhodatin demonstrating the most favorable binding potential.
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