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.
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