DFT-based QSAR study of alkanols and alkanthiols using the conductor-like polarizable continuum model (CPCM).

The usefulness of the CPCM method, calculated at the level of the DFT theory using 6-311++G** basis set for QSAR study of anesthetic activity of alkanol(thiol)s was examined. Three classes of molecular descriptors including AIM, chemical and quantum chemical were used to model the relationships between the anesthetics activity and structural characteristics. Multiple linear regressions were performed to model the relationships between molecular descriptors and biological activity of these molecules using stepwise method and as variable selection tool. A multi-parametric equation containing four descriptors with good statistical qualities was obtained by multiple linear regression (MLR) using stepwise method.