A 3D-QSAR study on ginkgolides and their analogues with comparative molecular field analysis.
Comparative molecular field analysis (CoMFA), a three-dimensional quantitative structure-activity relationship (3D-QSAR) paradigm was used to study the correlation between the physicochemical properties and the in vitro bioactivities of ginkgolide analogues. The correlation derived from CoMFA analysis has a good predictive capability. Based on the result of CoMFA analysis, we designed some compounds. Pharmacological assay indicated that three of these new designed compounds are 2 and 4 times more potent than that of ginkgolides.
Chen
J Z
JZ
Shanghai Institute of Material Medica, Chinese Academy of Sciences, P.R. China.
Hu
L H
LH
Jiang
H L
HL
Gu
J D
JD
Zhu
W L
WL
Chen
Z L
ZL
Chen
K X
KX
Ji
R Y
RY
D004224:Diterpenes; D046934:Ginkgolides; D007783:Lactones / Q000737:chemistry* / Q000494:pharmacology; D008958:Models, Molecular; D008968:Molecular Conformation; D010972:Platelet Activating Factor / Q000037:antagonists & inhibitors; D013329:Structure-Activity Relationship
D004224:Diterpenes; D046934:Ginkgolides; D007783:Lactones; D010972:Platelet Activating Factor; C045856:ginkgolide B