Finding antagonist for the VP24 protein of the Ebola virus to treat infections using molecular docking and molecular dynamics studies

Diptendu Sarkar ✉ and Sk Murtaj Ahamed

 Department of Microbiology, Ramakrishna Mission Vidyamandira, Belur Math, Howrah-711202, West Bengal, India

Received: Oct 8, 2022/ Revised: Nov 26, 2022/ Accepted: Nov 27, 2022

(✉) Corresponding Author: diptendu81@gmail.com

Abstract

Among all known viruses, Ebola has the unfortunate distinction of having some of the highest case-fatality rates. It is critical that new antivirals be developed to fight Ebola virus infections. A simulated screening of nearly 20 compounds against the revised protein structure of Ebola as represented by the GP24 model resulted in the selection of one molecule (CID 3851453) that may one day be used as an antiviral drug for the Ebola virus. It was found that binding energy was -7.4 Kcal/mol. The physiological and bioactivity parameters were correctly predicted together with ADMET. The 50 ns molecular dynamics simulation results’ RMSD, RMSF, and Rg values showed that the proposed compound was well equilibrated and, as a result, stable in the protein-ligand complex. The substantial binding affinities of this chemical (CID 3851453) to the receptor cavity were consistent with the findings of the docking studies. Additionally, it is expected that the identified inhibitor (CID 3851453) will serve as a more advantageous starting point for future experimental studies in the hunt for antiviral medications.

Keywords: Ebola virus, GP24, Docking, RMSD, RMSF, Rg values

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How to cite this article

Sarkar, D. and Ahamad, Sk. M. (2022). Finding antagonist for the VP24 protein of the Ebola virus to treat infections using molecular docking and molecular dynamics studies. Science Archives, Vol. 3(4), 289-300 https://doi.org/10.47587/SA.2022.3408