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Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
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Computer modeling of a potential agent against SARS-Cov-2 (COVID-19) protease
Arthur M Lesk1, Arun S Konagurthu2, Lloyd Allison2
1Department of Biochemistry and Molecular Biology, Pennsylvania State University, University Park, Pennsylvania, USA.
Proteins
|July 15, 2020
Summary
Researchers modeled modifications to a known ligand for the SARS-CoV-2 (COVID-19) protease. These modifications enhance covalent adduct formation and additional ligand-protein hydrogen bonds, aiding drug design.
Area of Science:
- Medicinal Chemistry
- Structural Biology
- Virology
Background:
- The SARS-CoV-2 main protease (Mpro) is essential for viral replication.
- Developing effective inhibitors is crucial for combating COVID-19.
- Ligand modification can improve drug efficacy and binding affinity.
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