Literature summary for 3.4.22.B80 extracted from

Suleimen, Y.M.; Jose, R.A.; Suleimen, R.N.; Arenz, C.; Ishmuratova, M.; Toppet, S.; Dehaen, W.; Alsfouk, A.A.; Elkaeed, E.B.; Eissa, I.H.; Metwaly, A.M.
Isolation and in silico anti-SARS-CoV-2 papain-like protease potentialities of two rare 2-phenoxychromone derivatives from Artemisia spp (2022), Molecules, 27, 1216 .

Inhibitors

Inhibitors	Comment	Organism
5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide	binding free enrgy -20.32 kcal/mol. The p-toluidine part occupies the first pocket of PLP forming one H-bond with Leu163. The same moiety is engaged in two hydrophobic interactions with the amino acids Asp165 and Tyr269. The amide linker forms two H-bonds with the amino acids Asp165 and Gln270. The naphthalene moiety is buried in the second pocket making five hydrophobic interactions with Pro249, Pro248, and Tyr269	severe acute respiratory syndrome coronavirus
6-demethoxy-4'-O-capillarsine	binding free energy of -18.86 kcal/mol. The anisole moiety is directed into the first pocket of PLP forming one H-bond with Gln270, in addition to two hydrophobic interactions with Tyr269 and Asp165. The 5,7-dihydroxy-4H-chromen-4-one part occupies the second pocket of PLP forming a H-bond with Pro249 besides two hydrophobic bonds with the amino acids Pro248 and Pro249	severe acute respiratory syndrome coronavirus
tenuflorin C	binding energy of -18.37 kcal/mol. The 2-methoxyphenol part is directed into the first pocket of PLP with two H-bonds with the amino acids Gln270 and Leu163 and is engaged hydrophobically in two interactions with the amino acids Tyr269 and Asp165. The 5,7-dihydroxy-4H-chromen-4-one part occupies the second pocket of PLP forming two H-bonds with Tyr274 and Ala247	severe acute respiratory syndrome coronavirus

Organism	UniProt	Comment	Textmining
severe acute respiratory syndrome coronavirus	P0C6U8	replicase polyprotein 1a	-