Абстрактный

Prediction of biological activity of imidazo[1,2- a]pyrazine derivatives by combining DFT and QSAR results

Samir Chtita, Mounir Ghamali, Majdouline Larif, Azeddine Adad, Hmamouchi Rachid Mohammed Bouachrine3 and Tahar Lakhlifi

Within the framework of the electron-topological approach the structure-activity relationship, for cytotoxic effects of two against different cancer cell lines (HepG-2: human hepatocellular liver carcinoma cell line and HCF-7: human breast adenocarcinoma cell line), was investigated in a series of thirteen imidazo[1,2-a]pyrazine derivatives by combining DFT and QSAR results using principal components analysis (PCA), multiple regression analysis (MRA), regression partial least squares (PLS), non-linear regression (RNLM) and neural network (NN). The topological descriptors (Formula Weight, Molar Volume, Molecular Weight, Molar Refractivity, Parachor, Density, Refractive Index, Surface Tension and Polarizability) and the electronic descriptors (total energy (E), highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy, (ELUMO) difference between the LUMO and the HOMO energy (Gap), total dipole moment of the molecules (􀁐), absolute hardness (􀁋), absolute electron negativity (􀁆) and reactivity index (􀁚)) were computed with ACD/ChemSketch and Gaussian 03W program, respectively. We accordingly propose a quantitative model, and we interpret the activity of the compounds relying on the multivariate statistical analysis