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Literature summary for 3.4.21.98 extracted from

  • Li, X.; Zhang, W.; Qiao, X.; Xu, X.
    Prediction of binding for a kind of non-peptic HCV NS3 serine protease inhibitors from plants by molecular docking and MM-PBSA method (2007), Bioorg. Med. Chem., 15, 220-226.
    View publication on PubMed

Application

Application Comment Organism
drug development correct binding mode of 2-O-(4-O-galloylgalloyl)-1,3,4-tri-O-galloyl-beta-D-glucose can be used as a novel scaffold for anti-hepatitis C virus for the further reconstruction and design of new protease inhibitors Hepacivirus C

Inhibitors

Inhibitors Comment Organism Structure
1,3,4-tri-O-galloyl-beta-D-glucose from Saxifraga melanocentra Hepacivirus C
1,3,6-tri-O-galloyl-beta-D-glucose from Terminalia chebula Hepacivirus C
1-O-(3-O-galloylgalloyl)-2,3,4-tri-O-galloyl-beta-D-glucose from Saxifraga melanocentra Hepacivirus C
2-O-(4-O-galloylgalloyl)-1,3,4-tri-O-galloyl-beta-D-glucose from Rhodiola kirilowii Hepacivirus C
3,6-di-O-galloyl-beta-D-glucose from Saxifraga melanocentra Hepacivirus C
additional information two galloyl residues at 3 and 4 positions of the glucopyranose ring of the plant inhibitors interact with SER139, GLY137, ALA157, and ASP81 by hydrogen bond interaction and with ALA156 and HIE57 by hydrophobic interaction and are essential for the activities of the inhibitors Hepacivirus C

Organism

Organism UniProt Comment Textmining
Hepacivirus C
-
-
-

Synonyms

Synonyms Comment Organism
NS3 serine protease
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Hepacivirus C

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.00062
-
-
Hepacivirus C 2-O-(4-O-galloylgalloyl)-1,3,4-tri-O-galloyl-beta-D-glucose
0.00064
-
-
Hepacivirus C 1,3,4-tri-O-galloyl-beta-D-glucose
0.00064
-
-
Hepacivirus C 1-O-(3-O-galloylgalloyl)-2,3,4-tri-O-galloyl-beta-D-glucose
0.00642
-
-
Hepacivirus C 1,3,6-tri-O-galloyl-beta-D-glucose
0.46
-
-
Hepacivirus C 3,6-di-O-galloyl-beta-D-glucose