Computational screening combined with well-tempered metadynamics simulations identifies potential TMPRSS2 inhibitors

Computational screening combined with well-tempered metadynamics simulations identifies potential TMPRSS2 inhibitors

Abstract Type-II transmembrane serine proteases are effective pharmacological targets for host defence against viral entry and in certain cancer cell progressions. These serine proteases cleave viral spike proteins to expose the fusion peptide for cell entry, which is essential to the life cycle of...

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Bibliographic Details
Main Authors: C. S. Sharanya, D. Sasikala Wilbee, Shijulal Nelson Sathi, Kathiresan Natarajan
Format: Article
Language:English
Published: Nature Portfolio 2024-07-01
Series:Scientific Reports
Subjects:
TMPRSS2
Virtual screening
Molecular docking
Molecular dynamics
e-pharmacophore
MM-GBSA
Online Access:https://doi.org/10.1038/s41598-024-65296-7

Internet

https://doi.org/10.1038/s41598-024-65296-7

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