Conformational analysis of optically active phenylethylamines and phenylimidazolines
Cardozo, M.G.; Pizzorno, M.T.; Pierini, A.B.
Drug Design and Delivery 3(4): 323-335
1988
ISSN/ISBN: 0884-2884 PMID: 3255334 Document Number: 305776
Conformational and structural features of phenethylamine and phenylimidazoline derivatives with alpha-adrenergic activity have been studied by MNDO and PCILO methods. From the calculated conformational energy maps, we conclude that phenethylamines exhibit an extended conformation, while the phenylimidazolines adopt a position intermediate between that of corresponding extended and folded conformations. We conclude that the phenethylamines interact with classical Easson-Stedman sites, while the phenylimidazolines interact with a different site. Both phenethylamines and phenylimidazolines show similar requirements for a cationic recognition site.