Molecular Docking Study of Some Nucleoside Analogs against Main Protease of SARS-CoV-2

Abstract

Objectives: The global pandemic outburst of SARS-CoV-2 in December 2019 infected a large number of people and hasclaimed a significant number of lives. Given the lack of proper therapeutic agents or vaccinefor this pandemic dis-ease, the world is faced with a huge challenge of curingthe infected patients. Therefore, the development of potential therapeutic agents against COVID-19 is a dire need of the situation. Methods: Herein, we utilized molecular docking to explore the inhibitory potential of nine nucleoside analogs, in-cludingTelbivudine, Entecavir, Clevudine, Zalcitabine, Taribavirin, Stavudine, Lamivudine, Cordycepin, and cordycepin triphosphate, against the main protease of SARS-CoV-2. Results: The binding energy (ΔG) ofthenine nucleoside analogs against the main protease of SARS-CoV-2 were −6.5 Kcal/mole (Telbivudine), −6.8 Kcal/mole (Entecavir), −6.8 Kcal/mole (Clevudine), −5.8 Kcal/mole (Zalcitabine),−6.1 Kcal/ mole (Taribavirin), −6.5 Kcal/mole (Stavudine), −5.7 Kcal/mole (lamivudine),−6.5 Kcal/mole(Cordycepin), and −6.9 Kcal/ mole (Cordycepin triphosphaye). Conclusion: Although the molecular docking results are promising, further in vitro and in vivo studies are required to understand the mechanism of binding of thesenucleoside analogs to the COVID-19 Protein.