Quantitative structure activity relationships of cytotoxicity effect on various cancer cells of some imidazo[1,2-?]pyrazine derivatives

Abstract

We have investigated the quantitative structure activity relationships (QSARs) between quantum chemical parameters and logIC50-1 being as values of cytotoxicity effect on various cancer cells of seventeen imidazo[1,2-?]pyrazine derivatives. All of the quantum chemical parameters except for hydrophobic parameter and molar refractivity was calculated by using DFT/B3LYP method and 6-31G (d,p) basis set. The complex, strong, descriptive and interpretable models for QSAR is derived using multiple linear regression analysis as a statistical method. QSAR models show that molecular volume, ionization potential, molecular softness, dipole moment, molar refractivity and hydrophobic parameter are important parameters that can affect the inhibitor activities on cancer cells division of investigated molecules. QSAR models found the regression coefficients for MDAMB-231, MCF-7, Hep G2 and SK-N-SH cells as 1.000, 0.984, 0.926 and 0.997, respectively.

Keywords

• Cytotoxicity, Imidazo[1,2-?]pyrazine, inhibition concentration, QSAR, Quantum chemical parameters

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