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Literature summary for 3.4.21.113 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 binding mode of 2-O-(4-O-galloylgalloyl)-1,3,4-tri-O-galloyl-beta-D-glucose can be used as a scaffold for anti-HCV for the further reconstruction and design of new protease inhibitors Hepacivirus C

Cloned(Commentary)

Cloned (Comment) Organism
-
Hepacivirus C

Inhibitors

Inhibitors Comment Organism Structure
1,3,4-tri-O-galloyl-beta-D-glucose polyphenol compound from Saxifraga melanocentra Hepacivirus C
1,3,6-tri-O-galloyl-beta-D-glucose polyphenol compound from Terminalia chebula Hepacivirus C
1-O-(3-O-galloylgalloyl)-2,3,4-tri-O-galloyl-beta-D-glucose polyphenol compound from Saxifraga melanocentra Hepacivirus C
2-O-(4-O-galloylgalloyl)-1,3,4-tri-O-galloyl-beta-D-glucose polyphenol compound from Rhodiola kirilowii Hepacivirus C
3,6-di-O-galloyl-beta-D-glucose polyphenol compound from Saxifraga melanocentra Hepacivirus C
additional information two galloyl residues at 3 and 4 positions of glucopyranose ring of inhibitors are predicted to interact with Ser139, Gly137, Ala157, and Asp81 by hydrogen bond interaction and with Ala156 and Hie57 by hydrophobic interaction and to be essential for the activities of the series of inhibitors Hepacivirus C

Organism

Organism UniProt Comment Textmining
Hepacivirus C
-
-
-

Purification (Commentary)

Purification (Comment) Organism
by affinity chromatography Hepacivirus C

Synonyms

Synonyms Comment Organism
NS3 serine protease
-
Hepacivirus C

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.00068
-
-
Hepacivirus C 1-O-(3-O-galloylgalloyl)-2,3,4-tri-O-galloyl-beta-D-glucose
0.0008
-
-
Hepacivirus C 2-O-(4-O-galloylgalloyl)-1,3,4-tri-O-galloyl-beta-D-glucose
0.001
-
-
Hepacivirus C 1,3,4-tri-O-galloyl-beta-D-glucose
0.01009
-
-
Hepacivirus C 1,3,6-tri-O-galloyl-beta-D-glucose
0.9497
-
-
Hepacivirus C 3,6-di-O-galloyl-beta-D-glucose