Literature summary for 3.4.22.B80 extracted from

Amin, S.; Ghosh, K.; Singh, S.; Qureshi, I.; Jha, T.; Gayen, S.
Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery (2022), Mol. Divers., 26, 215-228 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
additional information	analysis of naphthyl derivatives as inhibitors using molecular docking and molecular dynamics simulations. The presence of 1-naphthyl head modulates the interactions at the active site residues. The presence of a piperidine moiety is important for binding interaction. The stereo-chemical pattern of the methyl substituent at R3 position is a critical factor to modulate PLpro binding affinity. The unsubstituted R4 position is more favourable for PLpro inhibition. The amino function at the linker area is important to form hydrogen bond interaction with PLpro active site residues. Presence of p-NH2 alone at the R2 position might hamper the binding with the PLpro enzyme	Severe acute respiratory syndrome coronavirus 2

Organism

Organism	UniProt	Comment	Textmining
Severe acute respiratory syndrome coronavirus 2	-	-	-

Synonyms

Synonyms	Comment	Organism
PLpro	-	Severe acute respiratory syndrome coronavirus 2

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Release 2023.1 (January 2023)