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Structure-activity correlation of flavone derivatives for inhibition of cAMP phosphodiesterase

Quantitative structure-activity relationships (QSAR) were used to predict ability of 19 flavone derivatives to inhibit cyclic AMP (cAMP) phosphodiesterase. The approach uses the sets of orthogonalized and nonorthogonalized molecular descriptors. We obtained for the best model with three nonorthogonalized descriptors the following statistical parameters: R = 0.9365, S = 6.99, and F = 35.70. For the best model with three ordered orthogonalized descriptors, using procedure described recently (Lucic, B. ; Nikolic, S. ; Trinajstic, N. ; Juretic, D. J. Chem. Inf. Comput Sci. 1995, 35, 532-538.), we obtained the following statistical parameters: R = 0.9841, S = 3.54, and F = 153.38. The latter model is clearly superior to the former. This indicates that the QSAR model, based on the consideration of all possible orthogonalization orderings, can predict inhibition of cAMP phosphodiesterase with considerable accuracy.

QSAR ; flavone derivatives ; cyclic AMP phosphodiesterase ; topological index ; graph theory ; ordered orthogonalization

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