Background: COVID-19 caused by SARS-CoV-2 virus which originated in Wuhan and
quickly spread across various countries has taken the form of a pandemic. It is now a major health
concern worldwide and finding a solution to this problem is of utmost importance. Understanding
its origin, transmission, and interaction with different compounds is essential to find probable inhibitors.
Objective: The objective of our study was to search for potential inhibitors of the main protease of
SARS-CoV-2 and to assess their drug-like properties.
Methods: In our study, 1909 ligands were filtered through the Lipinski filter and their ADMET
properties along with mutagenic nature were analyzed. They were screened for inhibitory activity
against the Main Protease of SARS-CoV-2 using BIOVIA Discovery studio.
Results: After virtual high throughput screening, two compounds- apigenin and N-(4-bromophenyl)-
7-hydroxy-2-iminochromene-3-carboxamide were found to have promising binding energies
as well as –CDOCKER energy scores compared to the reported inhibitor.
Conclusion: Apigenin seems to be a potential candidate against the main protease of SARS-CoV-2
and must be considered for further experiments.