ISSN: 2578-4986
Authors: Hasan A, Mahamud RA, Bondhon TA, Jannat K, Jahan R and Rahmatullah M*
Objectives: Corona virus SARS-CoV-2, otherwise known as COVID-19 has created a pandemic from which any respite seems far away. Since its outbreak in late December in 2019, till as of June 9, 2020 the virus has infected 7,237,929 people throughout practically every country of the world and caused deaths of 409,630 persons. Thus far, despite the best efforts of scientists, any vaccine or drug against COVID-19 is yet to be discovered. The objective of the present study was to evaluate through molecular docking studies a number of quassinoid compounds (javanicins) present in the plant Picrasma javanica regarding their ability to bind to the main protease of COVID-19 [C3-like protease or 3CLpro, (PDB ID: 6LU7)]. Methods: Molecular docking (blind) were done with the help of AutodockVina. Results: We observed that of the twelve javanicins studied, nine showed moderate to strong binding affinities to the main protease of COVID-19. Furthermore, the binding in each case was to the active site of the protease. We observed that the javacinins bound to the region, which the protease inhibitor N3 has been shown to bind. Conclusion: It is therefore very likely that the javanicins are inhibitors of the coronavirus main protease. Since the protease plays an essential part in viral replication, javanicins merit further study for their potential use as therapeutic agents.
Keywords: Corona Virus; COVID-19; C3-like Protease; Picrasma javanica; Javanicins; Quassinoids
