Viruses, Vol. 15, Pages 1739: Cheminformatics Strategies Unlock Marburg Virus VP35 Inhibitors from Natural Compound Library

In this study, the compounds Myricetin, Isosilybin, and Estradiol benzoate were subjected to a molecular dynamics (MD) simulation and free binding energy calculation using MM/GBSA analysis. The reference component Myricetin served as a control. Estradiol benzoate exhibited the most stable and consistent root-mean-square deviation (RMSD) values, whereas Isosilybin showed significant fluctuations in RMSD. The compound Estradiol benzoate exhibited the lowest ΔG binding free energy (−22.89 kcal/mol), surpassing the control compound’s binding energy (−9.29 kcal/mol). Overall, this investigation suggested that Estradiol benzoate possesses favorable binding free energies, indicating a potential inhibitory mechanism against the VP35 protein of the Marburg virus. The study proposes that these natural compounds could serve as a therapeutic option for preventing Marburg virus infection. However, experimental validation is required to further corroborate these findings.

Source: Viruses - August 15, 2023 Category: Virology Authors: Isra M. Alsaady Leena H. Bajrai Thamir A. Alandijany Hattan S. Gattan Mai M. El-Daly Sarah A. Altwaim Rahaf T. Alqawas Vivek Dhar Dwivedi Esam I. Azhar Tags: Article Source Type: research