Activity evaluation of some psychoactive drugs with the application of QSAR/QSPR modeling methods

A set of psychoactive drugs has been analyzed with the use of quantitative structure–activity/property relationships methods. The purpose of this study was to demonstrate both the common and differentiating characteristics of the above-mentioned chemical compounds, physicochemical as well as pharmacological based on the quantum chemical calculations and selected biological activity data and chromatographic retention parameters. During the study, the ab initio model of molecular modeling was performed and PCA, FA, and MLR as the types of chemometric approach. QSAR/QSPR models were proposed based on chosen statistically significant descriptors. The relationship between the structure and biological activity data was able to class and describe the psychoactive properties of the molecules studied. The applied chemometric approaches revealed the influential features of tested structures responsible for their pharmacological activity together with some additional physicochemical properties.