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

سال انتشار: 1403
محل انتشار: فصلنامه گزارش های زیست فناوری کاربردی، دوره: 11، شماره: 2
کد COI اختصاصی: JR_JABR-11-2_003
زبان مقاله: انگلیسی
تعداد مشاهده: 185

نویسندگان

Department of Plant Biotechnology, Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, Iran

چکیده

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.۶.۰ (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, ۳ candidate plant compounds (Gingerol, Rosmarinic acid, and Gallotannin) and ۲ vitamins (vitamin K and vitamin B۱۷) 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 B۱۷ 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.

کلیدواژه ها

Monkeypox Virus, Plant Metabolites, Vitamins, Molecular Docking and Dynamics

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