Investigation of quantitative structure-activity relationships of some anticonvulsant molecules via theoretical methods

In this study, quantitative structure-activity relationships (QSAR) of three different compound sets which have anticonvulsant effect were investigated.Various molecular descriptors of all the studied structures were calculated, correlations between these descriptors and biological activities were determined via basic statistical techniques. According to these correlations single-parameter and two-parameter QSAR models were developed by using simple linear and multiple linear regression methods respectively. Some statistical parameters of the QSAR models were computed and then for each sets, molecular properties that may play an important role in anticonvulsant activity were found with respect to the statistical data. Further, using these models possible some properties that related to active region of target structures were evaluated.Lastly, all QSAR models developed from three compound sets were compared and possible different structural properties of targets were discussed comparatively.