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Updated: Dec 8, 2025

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

Published on: September 26, 2025

Targeting SARS-CoV-2 Main Protease: A Computational Drug Repurposing Study.

Krishnaprasad Baby¹, Swastika Maity¹, Chetan H Mehta²

¹Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India.

Archives of Medical Research

|September 23, 2020

Summary

Computer-aided drug repurposing identified tipiracil and aprepitant as promising candidates for inhibiting SARS-CoV-2 Mpro, offering potential new treatments for COVID-19. These drugs show significant molecular interactions with the viral target.

Keywords:

COVID-19 Docking In silico M(pro)Repurposing SARS-CoV-2

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Last Updated: Dec 8, 2025

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Published on: June 14, 2022

Area of Science:

Drug discovery and development
Computational chemistry
Virology

Background:

Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) causes COVID-19, a global pandemic.
Existing treatments have limitations, and vaccine development is time-consuming.
The SARS-CoV-2 major protease (Mpro) is a critical viral target for drug development.

Purpose of the Study:

To virtually screen US-FDA approved drugs for potential Mpro inhibitors.
To identify drug candidates for repurposing against SARS-CoV-2.
To explore novel therapeutic strategies for COVID-19.

Main Methods:

Utilized computer-aided drug repurposing and virtual screening.
Performed molecular docking of US-FDA approved drugs against Mpro (PDB-ID 6LU7).
Analyzed molecular interactions and conducted molecular dynamics simulations for top drug candidates.

Main Results:

Five drugs, including tipiracil and aprepitant, showed potential as Mpro inhibitors.
Tipiracil and aprepitant demonstrated consistent interactions with Mpro.
Identified hydrophilic, hydrophobic, and electrostatic interactions between drugs and Mpro.

Conclusions:

Tipiracil and aprepitant are promising candidates for COVID-19 treatment through Mpro inhibition.
Computer-aided docking is effective for drug repurposing in infectious diseases.
Further research into tipiracil and aprepitant for COVID-19 is warranted.