Abstract
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.
Original language | English |
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Pages (from-to) | 7-10 |
Journal | European Journal of Medicinal Chemistry |
Volume | 23 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1 Jan 1988 |
Keywords
- activity prediction
- histamine H -receptor agonist 2
- molecular electrostatic potential (MEP)