Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives

This article describes the Quantitative structure–activity relationship models of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine inhibition of the human immunodeficiency virus (HIV-1) reverse transcriptase (RT) was developed using the multi linear regressions method. These studies were performed using 60 compounds with the help of quantum descriptors as Ionization Potential, Electron Affinity, Softness, global Electrophilicity index and Fukui functions. These indices are obtained at the DFT/B3LYP level of quantum calculation. The statistical quality of the QSAR models was assessed using statistical parameters R2. Good agreements between experimental and calculated log1/EC50 values of anti-HIV activity were obtained. Four QSAR models are presented and the best one use nine molecular quantum descriptors.