Molecular Docking and Dynamic Simulation on Investigation and Introduction of some Secondary Metabolites of Medicinal Plants with Antiviral Activity and Effective Vitamins for the Treatment of MPox

Poy, Donya; Tohidfar, Masoud

doi:10.30491/jabr.2023.398794.1636

Molecular Docking and Dynamic Simulation on Investigation and Introduction of some Secondary Metabolites of Medicinal Plants with Antiviral Activity and Effective Vitamins for the Treatment of MPox

Document Type : Original Article

Authors

Donya Poy

Masoud Tohidfar

Department of Cell and Molecular Biology, Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran

10.30491/jabr.2023.398794.1636

Abstract

Introduction: The emergence of the new generation of orthopoxviruses has become as significant concern, including Mpox. With the widespread outbreak of the Mpox virus, various research was conducted on the use of native medicinal plants as medicinal supplements and available vitamins in the field of virus inhibition due to positive therapeutic effects.
Materials and Methods: In this study, we docked and simulated using Molegro Virtual Docker v.6.0 (MVD) software and NAMD program to predict the most probable ligand-to-macromolecule binding combination. First, the sequences were retrieved based on the suitable receptor from the database and we modeled its three-dimensional structure to validate the receptor binding site, by docking three approved drugs, Tecovirimat, Cidofovir, and Brincidofovir as positive controls. Second, 3 candidate plant compounds (Gingerol, Rosmarinic acid, and Gallotannin) and 2 vitamins (vitamin K and vitamin B17) from PubChem were chosen. Eventually, the pharmacokinetic/ADMET properties of these compounds were analyzed.
Results: Our results revealed that the Docking scores of the candidate ligands compared to approve drugs possess higher binding energy with more hydrogen bonds. Based on our findings, the best compounds were chosen for ADMET properties, and these compounds reflected their good pharmacokinetic properties as Mpox inhibitors.
Conclusions: Our results showed that vitamins K and B17 and several plant metabolites, such as gingerol in ginger (Zingiber officinale Roscoe), rosmarinic acid in selfheal (Prunella vulgaris L.), rosemary (Salvia rosmarinus), and oregano (Origanum vulgare), gallotannin in Aleppo oak (Quercus infectoria) and Chinese nutgall (Rhus chinensis) could possess a good effect in controlling the Mpox.

Keywords

Monkeypox Virus

Plant Metabolites

Vitamins

Molecular Docking and Dynamics