Objective::
Recent pandemic caused by SARS-CoV-2 described in Wuhan China in December-2019 spread
widely almost all the countries of the world. Corona virus (COVID-19) is causing the unexpected death of many peoples
and severe economic loss in several countries. Virtual screening based on molecular docking, drug-likeness prediction,
and in silico ADMET study has become an effective tool for the identification of small molecules as novel antiviral drugs
to treat diseases.
Methods::
In the current study, virtual screening was performed through molecular docking for identifying potent inhibitors
against Mpro enzyme from the ZINC library for the possible treatment of COVID-19 pandemic. Interestingly, some
compounds are identified as possible anti-covid-19 agents for future research. 350 compounds were screened based on their
similarity score with reference compound X77 from ZINC data bank and were subjected to docking with crystal structure
available of Mpro enzyme. These compounds were then filtered by their in silico ADME-Tox and drug-likeness prediction
values.
Result::
Out of these 350 screened compounds, 10 compounds were selected based on their docking score and best docked
pose in comparison to the reference compound X77. In silico ADME-Tox and drug likeliness predictions of the top
compounds were performed and found to be excellent results. All the 10 screened compounds showed significant binding
pose with the target enzyme main protease (Mpro) enzyme and satisfactory pharmacokinetic and toxicological properties.
Conclusion::
Based on results we can suggest that the identified compounds may be considered for therapeutic development
against the COVID-19 virus and can be further evaluated for in vitro activity, preclinical, clinical studies and formulated in
a suitable dosage form to maximize their bioavailability.
