Three dimensional quantitative structure activity relationship of a series of arylpiperazines: α1a-adrenoceptor antagonists
S. J. Dighade, H. K. Jain, Abhishek Saxena, Ram Kishor Agrawal · Indian Journal of Pharmaceutical Sciences · 2003
Agents having selectivity to I±1a, I±1b, and I±1d adrenoceptors could be useful in generation of effective molecules for treatment of variety of diseases. In order to gain an insight into the structural principles governing subtype selectivity, three dimensional quantitative structural activity relationship studies have been performed on a set of arylpiperazines for their I±1a-adrenergic receptor antagonistic activity by using the logico-structural based approach for pharmacophore mapping. All compounds were superimposed on the identified biophores and three dimensional quantitative structurel activity relationship models were developed. The resulting models exhibited good r2(>0.80) values. Among several models, one model of comparable probability was selected on the basis of r2>0.80, chances≤0.10, sizes≤3 and match>0.30, which might show optimum desired effects.