Абстрактный

A quantum mechanical insight study on hydrophobicity property of 6-amino-4-phenyltetrahydroquinoline derivatives as antagonist for FSH- receptor, using a local QSPR method

Mahmood Sanchooli, Massoud Nejati, 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 optimized based on general interaction properties function. Family descriptors of electrostatic potentials, localized ionization energies and carbon chemical shifts descriptorswere 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 3.22%. The accuracy of developed model was confirmed using different types of internal procedures. It was found that quantum mechanical source of dispersion forces have less contribution on hydrophobicity of 6-amino-4-phenyltetrahydroquinoline derivatives, whereas the intra-molecular charge transfer interactions, surprisingly, show major impact on their hydrophobicity properties.