Here we report the prediction and QSAR of a new series of subtype metabotropic glutamate receptor mGluR5. A series of 21 substituted (MPEP) (2-methyl-6-phenylethynylpyridine) derivatives molecules was submitted to a principal components analysis (PCA),to a descendant multiple regression analyses (MLR) (R2 = 0,436), to a nonlinear regression (RNLM) (R2 = 0,91) and to a neural network (ANN) (R2 = 0,94). As a result of quantitative structure-activity relationships, we found that the model proposed in this study is constituted of major descriptors used to describe these molecules. The obtained results suggested that the proposed combination of several calculated parameters could be useful to predict the biological activity of 2-methyl-6-phenylethynylpyridine) derivatives molecules. Density functional theory (DFT) with Becke’s three parameter hybrid functional using the LYP correlation functional (B3LYP/6–31G (d)) calculations have been carried out in order to get insights into the structure, chemical reactivity and property information for the series of study compounds. The topological descriptors were computed, respectively, with ACD/ChemSketch and Gaussian 03W programs.
