A simple and highly efficient three-component method using easily available amines, nitrostyrene and diketones in one pot has been developed for synthesis of pyrroles in presence of catalytic amount of iodobenzene and Oxone ® as oxidant. The protocol has been used to afford wide range of pyrroles in moderate to good yields.
Molecular modeling studies were performed to develop a predictive common pharmacophore hypothesis (CPH) and use it for alignment in threedimensional (3D) quantitative structure-activity relationship (QSAR) studies using CoMFA and CoMSIA, with a diverse set of 80 b 3 -adrenergic receptor (b 3 -AR) agonists. Using PHASE (Pharmacophore Alignment and Scoring Engine) six-point CPH with one acceptor, one negative charge, one positive charge, and three rings, features were derived for pharmacophore-based alignment of molecules. CPH was selected by correlating the observed and estimated activity for the training set and test set of molecules using partial least squares analysis. The validated pharmacophore hypothesis was used for alignment of molecules in CoMFA and CoMSIA model development. The models so generated showed a good ''predictive'' r 2 value of 0.6635 and 0.8665 for CoMFA and CoMSIA, respectively. The 3D contour CoMFA/CoMSIA maps provided an interpretable explanation of SAR for the compounds and also permitted interesting conclusions about the substituent effects at different positions of the biphenyl benzoic acid derivatives. CPH can also provide a powerful template for virtual screening and design of new b 3 -AR agonists.
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