Predictive Modeling of Breast Anticancer Activity of a Series of Coumarin Derivatives using Quantum Descriptors
Lamoussa Ouattara, Kafoumba Bamba, Mamadou Guy-Richard Koné, Jean Stéphane N’dri, Kouakou Nobel N’guessan, Ouattara Pierrre Massapihanhoro, Diarrassouba Fatogoman · Chemical Science International Journal · 2019
We focused on a series of coumarin derivatives in this work. The method of Density Functional Theory (DFT) of quantum chemistry has been used at B3LYP / 6-31G (d, p) level in order to identify molecular descriptors which are useful for this study. The analysis of the statistical indicators allowed to obtain a QSAR model based on quantum descriptors and anti-cancer activity against breast cancer (MCF-7) that were accredited for good statistical performance. For the model, the statistical indicators were: correlation coefficient R2 = 0.904, standard deviation S = 0.102, Fischer test coefficient F = 18.779 and correlation coefficient of cross validation