1. Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease
- Author
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Mohamed K. El-Ashrey, Riham O. Bakr, Marwa A.A. Fayed, Rana H. Refaey, and Yassin M. Nissan
- Subjects
Molecular Docking Simulation ,Biological Products ,SARS-CoV-2 ,Virology ,Humans ,Protease Inhibitors ,Antiviral Agents ,Pandemics ,Coronavirus 3C Proteases ,Peptide Hydrolases ,COVID-19 Drug Treatment - Abstract
The challenge continues globally triggered by the absence of an approved antiviral drug against COVID-19 virus infection necessitating global concerted efforts of scientists. Nature still provides a renewable source for drugs used to solve many health problems. The aim of this work is to provide new candidates from natural origin to overcome COVID-19 pandemic. A virtual screening of the natural compounds database (47,645 compounds) using structure-based pharmacophore model and molecular docking simulations reported eight hits from natural origin against SARS-CoV-2 main proteinase (Mpro) enzyme. The successful candidates were of terpenoidal nature including taxusabietane, Isoadenolin AC, Xerophilusin B, Excisanin H, Macrocalin B and ponicidin, phytoconstituents isolated from family Lamiaceae and sharing a common ent-kaurane nucleus, were found to be the most successful candidates. This study suggested that the diterpene nucleus has a clear positive contribution which can represent a new opportunity in the development of SARS-CoV-2 main protease inhibitors.
- Published
- 2022