IDENTIFICATION OF MPRO POTENTIAL INHIBITORS  OF SARS-COV-2 FROM THE DATABASE OF VIETNAM HERB  DERIVED COMPOUNDS BY VIRTUAL SCREENING

Tạ Ngọc Ly; Nguyễn Thị Anh Thư

doi:10.34238/tnu-jst.5206

IDENTIFICATION OF MPRO POTENTIAL INHIBITORS OF SARS-COV-2 FROM THE DATABASE OF VIETNAM HERB DERIVED COMPOUNDS BY VIRTUAL SCREENING

About this article

Received: 26/10/21 Revised: 20/12/21 Published: 28/12/21

Authors

1. Ta Ngoc Ly , University of Science and Technology - University of Da Nang
2. Nguyen Thi Anh Thu, University of Science and Technology - University of Da Nang

Abstract

The study focused on screening for compounds derived from Vietnam herbs that are potential binding to the protein SARS-CoV-2 Mpro - a protein that plays an important role in the replication of the SARS-CoV-2. The library of 320 compounds from 121 species of Vietnamese herbs underwent screening processes for protein binding energy, pharmacokinetic properties, and interaction by bioinformatics tools. The three most potential compounds were screened including Pyranoamento flavone, Celastrol and Pomolic acid, passing the five Lipinski rules and strong interactions with target proteins. The findings suggested the identified compounds may serve as potential leads that act as COVID-19 Mpro inhibitors, worthy for further evaluation and development.

Keywords

Virtual screening; Herb; Mpro; Natural compound; SARS-CoV-2; COVID-19

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DOI: https://doi.org/10.34238/tnu-jst.5206

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