Quantitative structure–activity relationship for anti-leukemia activity of 2,6-bis(arylidene)cyclohexanones derivatives using Free-Wilson approach

Abstract

Quantitative structure-activity anti-leukemia relationships have been studied for a series of 2,6-bis(arylidene)cyclohexanones derivatives by means of multiple linear regression (MLR). The codification of 2,6-bis (arylidene) cyclohexanones derivatives is based on the Free-Wilson approach. The anti-leukemia activity against P388 leukemia cells of the compounds studied was well correlated with descriptors encoding the chemical structure. Using the pertinent descriptors revealed by a stepwise procedure in the multiple linear regression techniques, a correlation coefficient of 0.962 (s=0.19535) was obtained for this model. The results show that the EWG molecular descriptors, attached to the basic backbone of the 2,6-bis (arylidene) cyclohexanone derivatives promote the increase in the anti-leukemia activity log (1/IC50). While the EDG molecular descriptors, attached to the basic backbone of these same molecules, promote the decrease in this cytotoxic activity.