Abstract:
The outbreak of SARS-CoV-2 has initiated an exploration to find an efficient anti-viral agent. From the previous scientific
studies of traditional herbal medicines like garlic, ginger, onion, turmeric, chilli, cinchona and pepper, 131 chemical
constituents were identified. The filtered search of drug-like-molecules searched using Datawarrior resulted in 13 active
constituents (apoquinine, catechin, cinchonidine, cinchonine, cuprediene, epicatechin, epiprocurcumenol, epiquinine,
procurcumenol, quinidine, quinine, zedoaronediol, procurcumadiol) showed no mutagenic, carcinogenic or toxic properties.
In silico study of these 13 compounds with the best binding affinity towards SARS-CoV-2 protease was carried out. The
ligands were subjected to molecular docking using Autodock Vina. Epicatechin and apoquine showed highest binding
affinity of -7 and -7.5kcal/mol while catechin and epicatechin showed four hydrogen bond interactions. It is interesting and
worth noticing the interaction of GLU166 residue with the ligand in most of the constituents. The effectiveness of catechin
and epicatechin as an antiviral agent could be tested against COVID-19.
