Quantum chemical analysis of reaction indices and reaction path for drug molecules

We performed a quantum chemical study on evaluating chemical reactivity for drug molecules in Cytochrome P450 (CYP) metabolic reaction. In this study, we focused on two insights for analysing the chemical reactivity: one is the Fukui reaction indices for a molecule, and the other is the minimum energy paths of hydrogen transition reaction between drug molecule and FeO-Porphyrin ring part on the CYP metabolic reaction. The Fukui indices are obtained numerically by using the familiar population analysis method in quantum chemical calculations. We performed the assessments of some population analyses to clarify the numerical behaviour clearly and then evaluated the potential of the reactivity of drug molecule. On the other hand, in the analysis of the minimum energy path for the CYP metabolic reaction, we performed the nudged elastic band (NEB) calculations for the hydrogen transition reaction in the first step of the CYP metabolic reaction. We report the findings for the reactivity from the Fukui indices method and also show the NEB results for the reaction paths. (paper)