Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition

[Display omitted] •The SARS-CoV-2 PLpro is a critical target for development of potential antivirals.•PLpro has protease as well as deubiquitinating (DUB) and deISGylating activities.•Inhibitors such as GRL0617 and hypericin interact with the naphthalene (NP) pocket.•MD (µs) and PELE Monte Carlo sim...

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Veröffentlicht in:	Chemical physics letters 2022-02, Vol.788, p.139294-139294, Article 139294
Hauptverfasser:	Liang, Julia J., Pitsillou, Eleni, Ververis, Katherine, Guallar, Victor, Hung, Andrew, Karagiannis, Tom C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Coronavirus COVID-19 GRL0617 Hypericin Molecular modelling Papain-like protease SARS-CoV-2
Online-Zugang:	Volltext
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