Chemometric study of some α, β-unsaturated ketone as potential antifungal agents using density function theory and GFA (ATCC 10231 and NCIM 3446 cell line)
Abduljelil Ajala, Adamu Uzairu, Idris O. Suleiman · Cogent Chemistry · 2016
Quantitative structure–activity relationship (QSAR) is based on the hypothesis that changes in molecular structure reflect changes in the observed response or biological activity. The success of any QSAR model depends on the accuracy of the input data, selection of appropriate descriptors, statistical tools, and the validation of the developed model. A suitable set of molecular descriptors were calculated to represent the molecular structures of compounds such as constitutional, topological, geometrical, electrostatic, and quantum chemical descriptors. The important descriptors were selected with the aid of the genetic function approximation technique. The obtained model was validated using Rcv2 = 0.700, LOF = 0.187, R2 = 0.8085, Radj2 = 0.7625, F = 17.586, RMSE = 0.1781 and SDEP = 0.098, Rpred2 = 0.7956, L5o = 0.7235. Results showed that the predictive ability of the model was satisfactory and it can be used for designing similar group of antifungal compounds.