From an analysis of the ab initio molecular electrostatic potential (MEP) maps of some H2-receptor agonists of histamine in their essential trans-trans conformations, for both neutral and cationic species, a good relationship between H2-activity data and the MEP minima located at the Nπ nitrogen atom of the imidazole ring is predicted. From these data it appears easy to define a threshold value according to which the H2-agonists may be classified as being strongly or weakly active. While the MEP values appear to be a good parameter for activity prediction, in this case, the comparison of electron densities does not give any additional useful information. © 1988.
|Revista||European Journal of Medicinal Chemistry|
|Estat de la publicació||Publicada - 1 de gen. 1988|