Medicine and Health

In Silico Design of New Dual Inhibitors of SARS-CoV-2 M PRO through Ligand-and Structure-Based Methods

A. Bono, A. Lauria, et al.

Unlocking the secrets of SARS-CoV-2, this innovative study led by Alessia Bono, Antonino Lauria, Gabriele La Monica, Federica Alamia, Francesco Mingoia, and Annamaria Martorana reveals promising dual-binding site inhibitors. These compounds showcase potential against the viral main protease, a pivotal player in viral replication, proving to be a beacon of hope in drug discovery.

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Abstract

The SARS-CoV-2 main protease (M PRO) is a crucial enzyme for viral replication, making it an attractive drug target. This study used a hybrid virtual screening protocol combining ligand- and structure-based approaches with multivariate statistical analysis to identify small molecules with high affinity for both the catalytic and dimerization sites of M PRO. Two series of benzo[b]thiophene and benzo[b]furan derivatives were investigated. Compounds 1b, c, i, l and 2i, l emerged as promising dual-binding site inhibitors, exhibiting favorable affinity for both sites and desirable ADME properties.

Publisher

International Journal of Molecular Sciences

Published On

May 06, 2023

Authors

Alessia Bono, Antonino Lauria, Gabriele La Monica, Federica Alamia, Francesco Mingoia, Annamaria Martorana

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