QSAR modeling of aldose reductase inhibitory activity of flavonoid compounds using electrotopological state atom parameter (E-state)

摘要

This study gives a quantitative structure activity relationship (QSAR) correlation of aldose reductase inhibitory activity of seventy flavonoid compounds. The study was performed using electrotopological state atom (E-state) parameter as descriptors. Partial least squares analysis (PLS) is used as chemometric tool. The model indicates the importance of hydroxyl group at various positions of the flavonoid moiety. Presence of methoxy groups attached to the moiety at specific positions is beneficial for aldose reductase inhibitory activity