Combining DFT and QSAR studies for predicting psychotomimetic activity of substituted phenethylamines using statistical methods

Peer review under responsibility of Taibah University

Abstract

The DFT-B3LYP method, with the base set 6-31G (d) was used to calculate electronic and charge descriptors. The present study was performed using principal component analysis (PCA), multiple linear regression analysis (MLR) and non-linear multiple regression analysis (MNLR) to predict unambiguous QSAR models of 46 substituted phenethylamines toward psychotomimetic activity. Results showed that the MLR and MNLR predict activity in a satisfactory manner. But among those models, we concluded that the latter one provides a better agreement between calculated and observed values of psychotomimetic activity. Also it shows very good stability towards data variations for the validation methods.

Keywords:

• DFT method
• Phenethylamines
• Psychotomimetic activity
• QSAR model

Acknowledgment

We are grateful to the “Association Marocaine des Chimistes Théoriciens” (AMCT) for its pertinent help concerning the programs.

Notes

Peer review under responsibility of Taibah University