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
Tags
SARS-CoV-2
main protease
drug target
virtual screening
benzo[b]thiophene
benzo[b]furan
small molecules
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