Herbal plants from Riau Province as inhibitors of COVID-19 binding to ACE2 receptor by computer aided molecular design an in-silico method

Abstract

Corona Virus Disease (COVID-19) is announced as pandemic by World Health Organization (WHO) since 11th March 2020. Riau Province has many herbal plants e.g. Cheilocostus specious, Euphorbia hirta l, Cassia torra, Bryophyllum pinnatum, Daniella ensifollia, and Ziziphus mauritiana that can cure many diseases and there is not report yet focusing on in-silico method using SARS-CoV-2 protease (PDB ID:6LU7). This study aims to reveal the potential of compounds contained in Riau Herbal Plants as anti SARS-CoV-2 through its binding to protein receptors. The study was conducted by molecular docking using Autodock Vina 1.5.6 and drug ability studies using Swiss ADME. The docking results of six active compounds including diosgenin, tannin, triterpenoid, chrysophanol, flavone and phytosterol were -8,3; -7,5; -7,5; -7,2; -6,9; -6,9 respectively against the affinity result for natural ligand of COVID-19 (-6,1). This result indicates the stronger bond between ACE2 and inhibitors because the affinity value of active compounds are higher than natural ligand of COVID-19. The SwissADME results show that triterpenoid and tannin violate some Lipinski Rules that make their drug-likeness is low. In general, all the active compounds were potential as candidates of SARS-CoV-2 antiviral but the most potential one is diosgenin in Cheilocostus specious.