Abstrato

Characterization of hydrophobicities of 6-amino-4-phenyltetrahydroquinoline derivatives as antagonists for FSH receptor using precise electronic features

Mahmood Sanchooli, Massoud Nejati Yazdi, Fahimeh Khorrami

This work was devoted on quantum mechanical ab initio study on hydrophobicity 6-amino-4-phenyltetrahydroquinoline derivatives as antagonist for FSH- receptor. The electronic structures were obtimized based on gerneral interaction properties function. A family descriptors of electrostatic potentials, localized ionization energies and carbon chemical shifts discriptors were computed using the Gaussian98 software.Multiple linear regression was used to achieve a reliable QSPR model to predict the hydrophobicity of 6-amino-4-phenyltetrahydroquinoline derivatives within average absolute errors of 5.0%. The accuracy of developed model was confirmed using different types of internal procedures. It was found that quantum mechanical source of dispersion forces has less contribution on hydrophobicity of 6-amino-4-phenyltetrahydroquinoline derivatives, whereas the charge transfer interactions, surprisingly, show the major impact on their hydrophobicity properties.