Title: Molecular docking, ADME and toxicity study of some chemical and natural plant based drugs against COVID-19 main protease

Authors: Kaushik Sarkar; Rajesh Kumar Das

Addresses: Department of Chemistry, University of North Bengal, Darjeeling, West Bengal, 734013, India ' Department of Chemistry, University of North Bengal, Darjeeling, West Bengal, 734013, India

Abstract: In view of the non-availability of any secure vaccine for COVID-19 caused by SARS-CoV-2, scientists around the world have been running to develop potential inhibitors against SARS-CoV-2. The present study helps us to identify and screen best phytochemicals (chemical drugs or plant based compounds) as potent inhibitors against COVID-19. In this study, we have measured the virtual interactions of COVID-19 main protease (PDB: 6LU7) with lung cancer, bronchitis and blood thinner drugs as well as some natural plant based compounds. Best docking results have been considered on the basis of disulfiram, tideglusib and shikonin. Absorption, distribution, metabolism and excretion (ADME) and toxicity are also predicted for these compounds. From this study, we will expect these drugs to undergo validation in human clinical trials to use as promising candidates for antiviral treatment with high potential to fight against COVID-19.

Keywords: COVID-19 main protease; lung cancer drugs; bronchitis drug; blood thinner drug; plant based compounds; molecular docking; ADME; toxicity.

DOI: 10.1504/IJCBDD.2021.114099

International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.1, pp.43 - 63

Received: 14 Aug 2020
Accepted: 23 Sep 2020
Published online: 08 Apr 2021 *

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