Determination of FSH-receptor antagonistic property of 6-amino-4- phenyl tetrahydroquinoline derivatives by employing QSDAR methodAuthor(s): Mahmood Sanchooli, Fahimeh Khorrami, Maryam Zangeneh
This work presents prediction of observed antagonist activity of 6-amino- 4-phenyltetrahydroquinoline derivatives, using chemical environment data. Based on general interaction properties function a quantum mechanical ab initio calculations were employed to optimize their molecular electronic structures.Aseries of carbon chemical shifts descriptors were computed using the Gaussian98 software. Relevance descriptorswere explored and a reliable QSDAR model was achieved using multiple linear regression method (MLR). The developed model was confirmed by applying some trustworthy tests. The results reveal that the carbon NMR chemical shift of C4, C4 ï¤ which directly affects by the 4-phenyl ring and its corresponding substitutions, shows a major contribution to govern the observed property of pIC50 of the 6-amino-4-phenyltetrahydroquinoline derivatives. The model proposes that the low electronic charge symmetry around the C4 ismore favorable for the FSH receptor antagonistic activity of 6-amino-4-phenyltetrahydroquinoline derivatives, implying positive effect of hydrophobicity on their FSH receptor antagonistic activity.