Elaboration of a Predictive Qsar Model of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at Theory Level B3LYP/ 6-31G (d, p)

Abstract

The purpose of this study is to develop a QSAR model predictive of the antimalarial activity of a series of Dihydrothiophenone molecules using quantum chemical methods. The molecules were optimized from the B3LYP/6-31G (d, p) level of theory. The extracted descriptors are the vibrational frequency of the carbonyl group (Ѵ(C=O)), enthalpy of formation (Δ f H°), the valence angle between the carbon-nitrogen-carbon atoms α(C-N-C) and the ionization potential (I); The application of the RLM method of the XLSTAT program allowed us to develop a regression model. The statistical indicators (R²=93.50%, S=0.211, F=43.678) of the developed model attest to its robustness and reliability. Internal and external validation parameters (Q2loo et Q2ext) reveal that the established model performs well in predicting the antimalarial activity of the series of molecules studied. It can therefore be used to design new HD molecules belonging to its field of applicability at a 95% confidence level.