Quantitative Structure antifungal Activity Relationship (QSAR) study of a series of Schiff bases derivatives from4- aminobenzenesulphonamide by DFT method
N’dri Jean Stéphane, Koné Mamadou Guy-Richard, Kodjo Charles Guillaume, Affi Sopi Thomas, Kablan Ahmont Landry Claude, Ouattara Zana Adama, Nahossé Ziao · IOSR Journal of Pharmacy (IOSRPHR) · 2017
In this work we will focus on a series of Schiff bases derived from 4aminobenzenesulphonamide. By implementing quantum chemistry methods, at B3LYP/6-311 G (d, p) level, we have identified two QSAR models from quantum descriptors and antifungal activities against Candida albicans and Aspergillus niger strains that were accredited of good statistical performance.For model 1 statistical indicators were: correlation coefficient R 2 = 0.984, standard deviation S=0.514 , Fischer test F=90.753and the correlation coefficient of cross-validation 𝐐 𝐂𝐕 𝟐 = 0.983.Wereas the statistical datas of model 2 were: correlation coefficient R 2 =0.952, standard deviation S=0.596, Fischer test F=79.022and the correlation coefficient of crossvalidation 𝐐 𝐂𝐕 𝟐 = 0.951.These two models showed that quantum descriptors namely dipole moment and index of electrophilie were the bases for antifungal activity of these Schiff bases.These models were validated with the criteria of acceptance Eriksson et al. for training set and Tropsha et al. for the validation set.