title: A 3D-QSAR study on ginkgolides and their analogues with comparative molecular field analysis.
abstract: 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.
authors.affiliation: Shanghai Institute of Material Medica, Chinese Academy of Sciences, P.R. China.
authors.forename: J Z
authors.initials: JZ
authors.lastname: Chen
authors.forename: L H
authors.initials: LH
authors.lastname: Hu
authors.forename: H L
authors.initials: HL
authors.lastname: Jiang
authors.forename: J D
authors.initials: JD
authors.lastname: Gu
authors.forename: W L
authors.initials: WL
authors.lastname: Zhu
authors.forename: Z L
authors.initials: ZL
authors.lastname: Chen
authors.forename: K X
authors.initials: KX
authors.lastname: Chen
authors.forename: R Y
authors.initials: RY
authors.lastname: Ji
mesh_terms: 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
chemical_list: D004224:Diterpenes; D046934:Ginkgolides; D007783:Lactones; D010972:Platelet Activating Factor; C045856:ginkgolide B