Active compounds activity from the medicinal plants against SARS-CoV-2 using in silico assay

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), better known as the coronavirus, is a new type of coronavirus that is transmitted to humans. This virus infection is called COVID-19 and was first discovered in the city of Wuhan, China, at the end of December 2019. This virus spread quickly and has spread to other regions in China and several countries, including Indonesia. This disease results in coronavirus pandemic 2019-2020. The objective of this research is to determine the inhibitory ability of several active compounds from natural sources against COVID-19 target protein in silico using molecular docking. In silico research was conducted using autodock 4.2 program by evaluating the binding energy between the active compound with ACE2, TMPRSS2, RdRp, 3CLpro and PLpro as the target proteins. All chemical compounds that evaluated such as asiatic acid, andrographolide, apigenin, brazilein, brazilin, catechin, curcumin, gingerol, hesperidin, hesperetin, kaemferol, luteolin, myricetin, naringenin and quercetin had an affinity to target protein. It reflects that active compounds in medicinal plants can be used as antiviral against COVID-19. Brazilein and brazilin from secang wood (Caesalpinia sappan L.) have a superior bond to ACE2 and lower binding energy value than chloroquine, arbidol, remdesivir, ribavirin and lopinavir. Citrus sp containing hesperidin had an excellent affinity to TMPRSS2. Secang wood and citrus sp. could be developed as an anti-SARS-CoV-2 through inhibiting ACE2, TMPRSS2, RdRp and protease (3CLpro and PLpro) that interfered the process of virus infection at the entry, replication and advanced stages, causing worst effect such as pneumonia.