Abstract
From an analysis of the ab initio molecular electrostatic potential (MEP) maps of some H 2-receptor agonists of histamine in their essential trans—trans conformations, for both neutral and cationic species, a good relationship between H 2-activity data and the MEP minima located at the N π nitrogen atom of the imidazole ring is predicted. From these data it appears easy to define a threshold value according to which the H 2-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.
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