Quantitative Structure-Activity Relationships (QSARs) Modeling of Anti-hypertensive Activity of Dichloroanilino Imidazoline Derivatives

The main goal is to identify suitable to their Anti-hypertensive activity with reference (Clonidine Standard drug). Pubchem webserver, Chemsketch, Padel descriptor, Protein data bank (PDB), Autodocktools, E-dragon webserver. To generate the Scaffold molecule. To calculate different parameters of test sample with its biological activity. To fit the final series of compound with particular target. To predict ADMET of final series of compound. After substitution R1 & R2 of test sample we have found that the value of different descriptors of QSARs is nearby equal to standard drug of clonidine. All the descriptors are (QSARs parameters) of Scaffold molecule H1 was satisfactorily explained (R2 = Approximately 0.99) with the graphical plot of Hansch analysis. This compound had very poor blood brain barrier crossing label, good absorption, no hepatotoxicity, no mutagenecity. Beside this compound was non-carconogenic after in-silico predictions of ADMET.