title: Combined Autodock and comparative molecular field analysis study on predicting 5-lipoxygenase inhibitory activity of flavonoids isolated from Spatholobus suberectus Dunn.
abstract: 5-Lipoxygenase (5-LOX) plays a key role in the pathway of leukotriene biosynthesis. To predict the inhibitory activity of flavonoid inhibitors against 5-LOX from Spatholobus suberectus Dunn, Autodock 4.2 and comparative molecular field analysis (CoMFA) were employed. For the positive inhibitors (n=7), the value of the coefficient of determination (R2) between the binding free energy, calculated using Autodock 4.2, and the experimental pIC50 is 0.838. In the training set (n=21) of inhibitors against 5-LOX, the R2 of non-cross-validated partial least squares analysis between the actual and predicted pIC50 values, using the no-validation with the optimum number of components set to 6, is 0.997 (p=0.000). For the model generated by CoMFA, the contribution of electrostatic and steric factors are 0.522 and 0.478, respectively. Among the flavonoids of S. suberectus, liquiritigenin, catechin, butin, 3',4',7-trihydroxyflavone, plathymenin, and gallocatechin are the more potent inhibitors of 5-LOX based on the calculated binding free energy and the predicted pIC50 value.
authors.forename: Shiyun
authors.initials: S
authors.lastname: Jiang
authors.forename: Kai
authors.initials: K
authors.lastname: Huang
authors.forename: Wen
authors.initials: W
authors.lastname: Liu
authors.forename: Fengming
authors.initials: F
authors.lastname: Fu
authors.forename: Jie
authors.initials: J
authors.lastname: Xu
mesh_terms: D007887:Fabaceae / Q000737:chemistry*; D005419:Flavonoids / Q000737:chemistry* / Q000145:classification / Q000302:isolation & purification; D016859:Lipoxygenase Inhibitors / Q000737:chemistry* / Q000302:isolation & purification
chemical_list: D005419:Flavonoids; D016859:Lipoxygenase Inhibitors