Investigation of the potential covid-19 inhibitor from Cassia alata and Dendrophthoe petandra using computational approach
Teni Ernawati, Marissa Angelina, Rizna Triana Dewi, Sofa Fajriah, Rokip · IOP Conference Series Materials Science and Engineering · 2021
Abstract COVID-19 is a recent coronavirus outbreak caused by SARS-CoV-2 beginning in early December 2019 in Wuhan China raising global health problems. The SARS coronavirus main peptidase (SARS-CoV M(pro)) plays an essential role in the life-cycle of the virus and is a primary target for the development of anti-SARS agents. Also, the viral 3-chymotrypsin-like cysteine protease 3 (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. Therefore, herein, we performed in silico virtual screening of the compounds fromCassia alataandDendrophthoe petandrasuch as; aloe-emodin, emodin, kaempferol, quercetin and quercitrin against SARS-CoV-2 Mproand also 3CLprothrough molecular docking approach using Autodock 4.2, with the Lamarckian Genetic Algorithm. The binding energies obtained from the result of molecular docking of SARS-CoV-2 Mproand also 3CLproquercetin, kaempferol and aloe-emodin appeared to have the best potential to act as COVID-19 inhibitors.