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Literature summary for 3.4.22.B80 extracted from

  • Li, L.; Ma, L.; Hu, Y.; Li, X.; Yu, M.; Shang, H.; Zou, Z.
    Natural biflavones are potent inhibitors against SARS-CoV-2 papain-like protease (2021), Phytochemistry, 193, 112984 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 3.4.22.B80

Inhibitors

Inhibitors Comment Organism Structure
4'-O-methylochnaflavone interacts with residues Lys157, Leu162, Arg166, Glu167, binding energy -105.2 kcal/mol Severe acute respiratory syndrome coronavirus 2
acacetin interacts with residue Tyr264, binding energy -38.7 kcal/mol Severe acute respiratory syndrome coronavirus 2
amentoflavone interacts with residues Lys157, Leu162, Arg166, Glu167, Asn267, Thr301, binding energy -129.6 kcal/mol Severe acute respiratory syndrome coronavirus 2
apigenin interacts with residues Ala246, Tyr264, binding energy -48.2 kcal/mol Severe acute respiratory syndrome coronavirus 2
cryptomerin interacts with residues Lys157, Glu161, Arg166, binding energy -87.9 kcal/mol Severe acute respiratory syndrome coronavirus 2
cryptomerin B
-
 Severe acute respiratory syndrome coronavirus 2
ginkgetin interacts with residues Lys157, Leu162, Asp164, Arg166, Gly266, binding energy -117.2 kcal/mol Severe acute respiratory syndrome coronavirus 2
hinokiflavone interacts with residues Lys157, Glu161, Asp164, Arg166, Gly266, binding energy -119.1 kcal/mol Severe acute respiratory syndrome coronavirus 2
isoginkgetin interacts with residues Lys157, Leu162, Asp164, Arg166, binding energy -123.5 kcal/mol Severe acute respiratory syndrome coronavirus 2
additional information discovery, antiviral evaluation, structure-activity relationship elucidation and molecular docking; inhibitors of PLpro are discovered by investigating the national compound library of traditional Chinese medicines, a phytochemical library comprising over 9000 TCM-derived compounds. Through virtual screening and enzymatic evaluations, nine natural biflavones are confirmed to be effective PLpro inhibitors with IC50 values ranging from 0.0095 to 0.0432 mM. Pro-ISG15 cleavage assays demonstrate that several biflavones exhibit potent inhibitory effects against PLpro-mediated deISGylation, a key process involved in viral immune evasion. The discovery, antiviral evaluation, structure-activity relationship elucidation and molecular docking investigation of biflavones as potent inhibitors of SARS-CoV-2 PLpro is reported; investigation of biflavones as potent inhibitors of SARS-CoV-2 PLpro Severe acute respiratory syndrome coronavirus 2
morelloflavone interacts with residue Arg166, binding energy -81.6 kcal/mol Severe acute respiratory syndrome coronavirus 2
podocarpusflavone interacts with residues Lys157, Leu162, Glu167, Thr301, binding energy -66.2 kcal/mol Severe acute respiratory syndrome coronavirus 2
podocarpusflavone A
-
 Severe acute respiratory syndrome coronavirus 2
psoralidin interacts with residue Tyr264, binding energy -55.8 kcal/mol Severe acute respiratory syndrome coronavirus 2
sciadopitysin interacts with residues Lys157Lys157, Leu162, binding energy -113.4 kcal/mol Severe acute respiratory syndrome coronavirus 2

Organism

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

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
benzyloxycarbonyl-RLRGG-7-amido-4-methylcoumarin + H2O
-
 Severe acute respiratory syndrome coronavirus 2 benzyloxycarbonyl-RLRGG + 7-amino-4-methylcoumarin
-
 ?
Z-RLRGG-7-amido-4-methylcoumarin + H2O
-
 Severe acute respiratory syndrome coronavirus 2 Z-RLRGG + 7-amino-4-methylcoumarin
-
 ?

Synonyms

Synonyms Comment Organism
PLpro
-
 Severe acute respiratory syndrome coronavirus 2
SARS-CoV-2 papain-like protease
-
 Severe acute respiratory syndrome coronavirus 2

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.0078
-
 hinokiflavone pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0078
-
 hinokiflavone pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0091
-
 amentoflavone pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0091
-
 amentoflavone pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0143
-
 cryptomerin B pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0143
-
 cryptomerin pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0177
-
 ginkgetin pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0177
-
 ginkgetin pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0193
-
 4'-O-methylochnaflavone pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0197
-
 4'-O-methylochnaflavone pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0236
-
 sciadopitysin pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0236
-
 sciadopitysin pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0265
-
 isoginkgetin pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0265
-
 isoginkgetin pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0307
-
 morelloflavone pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0307
-
 morelloflavone pH 8, 37°C Severe acute respiratory syndrome coronavirus 2
0.0365
-
 podocarpusflavone A pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2
0.0365
-
 podocarpusflavone pH 8, 37°C Severe acute respiratory syndrome coronavirus 2

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0095
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 hinokiflavone
0.0095
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 hinokiflavone
0.013
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 amentoflavone
0.013
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 amentoflavone
0.0228
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 4'-O-methylochnaflavone
0.0228
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 4'-O-methylochnaflavone
0.0263
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 cryptomerin B
0.0263
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 cryptomerin
0.0278
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 psoralidin
0.0278
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 psoralidin
0.0298
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 ginkgetin
0.0298
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 ginkgetin
0.0312
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 isoginkgetin
0.0312
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 isoginkgetin
0.0348
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 sciadopitysin
0.0348
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 sciadopitysin
0.0364
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 morelloflavone
0.0364
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 morelloflavone
0.0432
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 podocarpusflavone A
0.0432
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 podocarpusflavone
0.0757
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 apigenin
0.0757
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 apigenin
0.0912
-
 pH 8.0, 37°C Severe acute respiratory syndrome coronavirus 2 acacetin
0.0912
-
 pH 8, 37°C Severe acute respiratory syndrome coronavirus 2 acacetin

General Information

General Information Comment Organism
drug target significant suppression of viral spread and promotion of antiviral immunity can be achieved by inhibition of PLpro, revealing an inspiring strategy for COVID-19 treatment Severe acute respiratory syndrome coronavirus 2
physiological function key enzyme encoded by SARS-CoV-2 that is essential for viral replication and immune evasion Severe acute respiratory syndrome coronavirus 2