జర్నల్ ఆఫ్ అప్లైడ్ బయోఇన్ఫర్మేటిక్స్ & కంప్యూటేషనల్ బయాలజీ

In silico Evaluation of Antiviral SARS-Cov-2 from Bioactive Compounds of Bitter Melon (Momordica charantia L.) With Papain-Like Protease and Main Protease Enzymes as Targets

Syamsudin Abdillah1*, Esti Mulatsari2, and Herla Purwasi1

The outbreak of coronavirus SARS-CoV-2 in Wuhan, China in December 2019, the cause of Corona Virus Disease of 2019 (COVID-19), represents a pandemic threat to global health. The WHO declared COVID-19 as a pandemic on March 11th 2020. The previous in vivo and in vitro research of crude alkaloid on bitter melon fruit (Momordica charantia L.) can prove antivirus activity but the active compound which suitable for this activity is unknown yet especially for anti-SARS-CoV-2. This study aims to evaluate in silico of twenty-five (25) bioactive compounds of bitter melon (Momordica charantia L.) as an inhibitor of the Papain-like Protease and Main Protease enzymes. One of the best-characterized drug targets among coronaviruses is the main protease (Mpro, also called 3CLpro), Along with the papain-like protease this enzyme is essential for processing the polyproteins that are translated from the viral RNA. The method used is molecular docking with software PLANTS, YASARA, MarvinSketch, and visualization using PyMOL. As a positive control, klorokuin is used as a Papain-like Protease and Main Protease inhibitor. The results obtained Six (6) candidates for active compounds as Main Protease inhibitors, namely αelaeostearic acid, erythrodiol, momordicin II, momordicoside C, momordicoside L and momordol and there is one active compound candidates as Papain-like Protease inhibitors namely momordol.