Article

Chasing allosteric inhibition of the SARS-CoV-2 PLpro via Molecular Dynamics Simulations with Flooding Fragments (MDFFr)

2025-09-15

Abstract excerpt

<title>Abstract</title> <p>The SARS-CoV-2 papain-like protease (PLpro) represents a crucial therapeutic target due to its dual role in viral polyprotein processing and suppression of host immune responses through de-ubiquitination and de-ISGylation activities. To identify novel allosteric druggable sites on PLpro, we developed a molecular dynamics approach with flooding fragments (MDFFr), advancing previous Molec...

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Literature Corpus work: e2486b1c-c0d6-5d99-ba22-fc44463dd6c9
DOI: 10.21203/rs.3.rs-7499914/v1

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