Article

Evaluating the potential of PLpro as a drug target in SARS-CoV-2: MD simulations and druggability analysis

2025-07-25

Abstract excerpt

SARS-CoV-2 papain-like protease (PL pro ) inhibitors reported to date have demonstrated only modest potency. This study investigates whether the dynamic nature of the PL pro active site impacts its druggability. Druggability of the PL pro active site was assessed by evaluating its dynamics using molecular dynamics (MD) simulations. Accordingly, crystal structures of PL pro in complex with non-covalent inhibitors w...

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Literature Corpus work: 53f77140-1dac-5bc0-b831-a63111333c35
DOI: 10.1016/j.rechem.2025.102565

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