Virtual Screening, Molecular Docking and In silico ADME-Tox Analysis for Identification of Potential Main Protease (Mpro) Enzyme Inhibitors

Title:Virtual Screening, Molecular Docking and In silico ADME-Tox Analysis for Identification of Potential Main Protease (Mpro) Enzyme Inhibitors

Volume: 19 Issue: 4

Author(s): Debadash Panigrahi*Ganesh Prasad Mishra

Affiliation:

• Drug Research Laboratory, Nodal Research Centre, College of Pharmaceutical Sciences, Baliguali, Puri- Konark Marine Drive Road, Puri, Odisha, 752002,India

Keywords: Virtual screening, molecular docking, ADME-Tox study, COVID-19, mpro enzyme, V-Life MDS.

Abstract: Objective: Recent pandemic caused by the SARS-CoV-2, first described in Wuhan city of China in December 2019, spread widely in almost all the countries of the world. Coronavirus (COVID-19) led to the unexpected death of many people and caused a severe economic loss in a number of countries. Virtual screening based on molecular docking, drug-likeness prediction, and in silico ADMET studies are some of the effective tools 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 the COVID-19 pandemic. Interestingly, some compounds have been identified as possible anti-covid-19 agents for future research. A total of 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.

Results: 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 showed excellent results. All the 10 screened compounds showed a significant binding pose with the target main protease (Mpro) enzyme and satisfactory pharmacokinetic and toxicological properties.

Conclusion: Based on these results, it is suggested that the identified compounds may be considered for therapeutic development against the COVID-19 virus and can further be evaluated for in vitro activity, preclinical, clinical studies, and formulated in a suitable dosage form to maximize their bioavailability.

Cite this article as:

Panigrahi Debadash *, Mishra Prasad Ganesh , Virtual Screening, Molecular Docking and In silico ADME-Tox Analysis for Identification of Potential Main Protease (Mpro) Enzyme Inhibitors, Anti-Infective Agents 2021; 19 (4) : e130621188860 . https://dx.doi.org/10.2174/2211352518999201208201854

DOI https://dx.doi.org/10.2174/2211352518999201208201854	Print ISSN 2211-3525
Publisher Name Bentham Science Publisher	Online ISSN 2211-3533