Phytochemical Profiling and in Vitro Anti-Sars-Cov-2 Evaluation of Verbascum Zerdust: Integration of Ace2-Spike Inhibition Assay and Computational Approaches

Abstract

Plants have long been used to protect and maintain human health. Due to the increasing costs and side effects of synthetic drugs, interest in herbal products is increasing day by day. For this reason, research continues in laboratories around the world to discover new drug active ingredients of natural origin. In the present study, the COVID-19 Spike ACE2 binding inhibition capacity of Verbascum zerdust Fırat was studied using commercial kits. In addition, the plant content was determined by HPLC-DAD analysis and the interaction of the components in the plant content with the 7U0N protein was determined by molecular docking analysis. In addition, the ADME profiles of the molecules detected in the plant content were determined using the SwissADME web tool. According to the results obtained, Verbascum zerdust showed the highest inhibition value at 0.001µl concentration (15.38%). In molecular docking analysis, catechin carbohydrate showed the highest binding affinity to the 7U0N complex (∆G= -8.3 kcal/mol). Among the molecules detected in the plant extract, catechin hydrate, resveretrol, quercetin and t-cinamic acid fully complied with the Lipinski, Ghose, Veber, Egan and Muegge criteria. In conclusion, the results obtained indicate that Verbascum zerdust plant can be used in the treatment of COVID-19.

Keywords

• Verbascum zerdust
• ACE2
• SwissADME
• Molecular docking

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