Potential Inhibitor of Ten Medicinal Plant Active Compounds Against Covid 19 In Silico Study
Fouad Hussain AL-Bayaty1*, Maryam Haki AL-Doori2 and Mohamed Ibrahim Abu Hassan3
1Center for Periodontology Studies, Faculty of Dentistry, Universiti Teknologi MARA (UiTM), Selangor, Malaysia
2Management and Science University, Shah Alam, Selangor Darul Ehsan, Malaysia
3Center for Restorative Dentistry Studies, Faculty of Dentistry, Universiti Teknologi MARA (UiTM), Selangor, Malaysia
*Corresponding Author: Fouad Hussain AL-Bayaty, Center for Periodontology Studies, Faculty of Dentistry, Universiti Teknologi MARA (UiTM), Selangor, Malaysia.
Published: February 14, 2023
DOI: 10.55162/MCMS.04.107
Abstract
SARS-COV-2 was identified in Wuhan city of China in December 2019, a new strain of the coronavirus family. There are no specific drugs available in the market and trials regarding the treatment of the COVID-19. Therefore, in silico screening for natural compounds was required to evaluate their antiviral effect. Molecular docking is the most common type of in-silico study which enables the visualization of binding conformation of ligand to target and produce quantitative in the form of binding energy. Remdesivir is the drug that showed promising results in some COVID-19 patients used as the control in the study. Ten medicinal plant active compounds were used to test their binding affinity towards the main protease and the spike protein using molecular docking. The results from molecular docking indicate that Andrographolide, Ellagic acid and Quercetin were able to fit into the binding pocket of the main protease and the spike protein of COVID-19 with highest binding affinity. The analysis obtained from molecular surface supports the postulation above. In conclusion, Andrographolide, Ellagic acid and Quercetin are shown to be ideal inhibitors compounds for SARS-COV-2. The ligands identified showed a promising result as an effective antiviral for covid-19 and it required further investigation in vitro and in vivo.
Keywords: SARS-COV-2; silico screening; molecular docking; Remdesivir