期刊名称：International Journal of Innovative Research in Science, Engineering and Technology
印刷版ISSN：2347-6710
电子版ISSN：2319-8753
出版年度：2013
卷号：2
期号：12
页码：7951
出版社：S&S Publications
摘要：Within the framework of the electron-topological approach the structure-activity relationship, forcytotoxic effects of two against different cancer cell lines (HepG-2: human hepatocellular liver carcinomacell line and HCF-7: human breast adenocarcinoma cell line), was investigated in a series of thirteenimidazo[1,2-a]pyrazine derivatives by combining DFT and QSAR results using principal componentsanalysis (PCA), multiple regression analysis (MRA), regression partial least squares (PLS), non-linearregression (RNLM) and neural network (NN). The topological descriptors (Formula Weight, Molar Volume,Molecular Weight, Molar Refractivity, Parachor, Density, Refractive Index, Surface Tension andPolarizability) and the electronic descriptors (total energy (E), highest occupied molecular orbital energy(EHOMO), lowest unoccupied molecular orbital energy, (ELUMO) difference between the LUMO and theHOMO energy (Gap), total dipole moment of the molecules (), absolute hardness (), absolute electronnegativity () 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 compoundsrelying on the multivariate statistical analysis.
