MOLECULAR DOCKING STUDY ON SARS-COV-2 PROTEASE INHIBITION BY EXPLORING BIOACTIVE COMPOUNDS FROM DIFFERENT PLANTSAbstract
The novel human coronavirus which has been designated as SARS-CoV2 initially appeared in December 2019 in Wuhan, China causing a respiratory illness called COVID-19. The SARS-CoV2 is a β coronavirus belonging to the family Coronaviridae is a global public health emergency infecting many people all around the world, especially in India with more than 10.8 million cases. Henceforth there is an urgent requirement for a novel drug that counters SARS-CoV2. The present study was intended to evaluate the therapeutic potential of natural products in plants as a potential inhibitor of SARS-CoV2 Mpro (6Y2F, 6Y2G, 6YB7). Molecular docking was performed by Autodock version 4.2, by means of the Lamarckian Genetic Algorithm, to evaluate the possibility of docking. SARS-CoV2 Mpro was docked with twenty-two compounds namely Apigenin, Coriandrin, Curcumin, Catechin, Quercetin, Oleanolic acid, Rosmarinic acid, Ursolic acid, Glucobrassicin, Kaempferol, Gingerol, Naringenin, Carvacrol, Limonene, Eucalyptol, Berberine, Luteolin, Gallic acid, Gedunin, and Nimocinol, and docking was analyzed by Autodock 4.2 and Pymol. HIV drugs, Nelfinavir and Saquinavir, were used as standards for comparison. Pharmacokinetics and drug-likeness prediction for the synthesized compounds was performed by SWISSADME, and it was used to evaluate individual ADME behaviours of those ligands. Oleanolic acid, Ursolic acid, Naringenin, Gedunin, Apigenin, Berberine, and Nimocinol appeared to have the best potential to act as SARS-CoV2 protease inhibitors. The current study indicated that the lead molecules have to be evaluated for improved prospective drug molecules, and further investigation is essential to confirm their prospective therapeutic use in in-vivo conditions.
F. B. Sharon * and J. S. Kris
Department of Food Science and Nutrition, Sarah Tucker College, Tirunelveli, Tamil Nadu, India.
27 September 2020
06 February 2021
23 February 2020
01 March 2021