Quantitative structure activity relationship studies of anti-proliferative activity of some indole derivatives combining DFT calculations and statistical results

DOI: 10.22161/ijeab/2.1.33

Abstract:
Many studies have focused on indole derivatives mainly their antiproliferative effect. The therapeutic effect of this group of molecule is very important. Quantitative structure–activity relationships (QSAR) have been applied for development relationships between physicochemical properties and their biological activities. A series of 30 molecules derived from indole is based on the quantitative structure-activity relationship (QSAR). This study was carried out using the principal component analysis (PCA) method, the multiple linear regression method (MLR), non-linear regression (RNLM), the artificial neural network (ANN) and it was validated using cross validation analysis (CV). We accordingly propose a quantitative model and we try to interpret the activity of the compounds relying on the multivariate statistical analyses. A theoretical study of series was studied using density functional theory (DFT) calculations at B3LYP/6-31G(d) level of theory for employing to calculate electronic descriptors when, the topological descriptors were computed with ACD/ChemSketch and ChemDraw 8.0 programs. The best QSAR model was found in agreement with the experimental by ANN (R = 0,99).

Keywords:
Breast cancer, anti-proliferative, indole derivatives, QSAR, MLR, MNLR, ANN, CV.

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