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Literature summary for 3.4.22.B80 extracted from

  • Sencanski, M.; Perovic, V.; Milicevic, J.; Todorovic, T.; Prodanovic, R.; Veljkovic, V.; Paessler, S.; Glisic, S.
    Identification of SARS-CoV-2 papain-like protease (PLpro) inhibitors using combined computational approach (2022), ChemistryOpen, 11, e202100248 .
    View publication on PubMedView publication on EuropePMC
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Inhibitors

Inhibitors Comment Organism Structure
5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide i.e. GRL0617, docking energy -10.4 kcal/mol, forms a salt bridge with Asp164 and a hydrogen bond with Gln269 via carboxyl oxygen Severe acute respiratory syndrome coronavirus 2
digoxin docking energy -8.8 kcal/mol Severe acute respiratory syndrome coronavirus 2
epicriptine antiparkinsonian agent, docking energy -10.3 kcal/mol, forms a salt bridge with Asp164 and forms cation-pi interaction with Tyr 268 Severe acute respiratory syndrome coronavirus 2
ergometrine docking energy -8.0 kcal/mol Severe acute respiratory syndrome coronavirus 2
metergoline docking energy -9.4 kcal/mol, forms a salt bridge with Asp164 and a hydrogen bond with Gln269 via carboxyl oxygen Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2 P0DTD1 replicase polyprotein 1ab
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