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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 ( R  2 ) between the binding free energy, calculated using Autodock 4.2, and the experimental pIC 50  is 0.838. In the training set (n=21) of inhibitors against 5-LOX, the  R  2  of non-cross-validated partial least squares analysis between the actual and predicted pIC 50  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 pIC 50  value.

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Combined Autodock and comparative molecular field analysis study on predicting 5-lipoxygenase inhibitory activity of flavonoids isolated from  Spatholobus suberectus  Dunn