Relationships between the activity of some H<inf>2</inf>-receptor agonists of histamine and their ab initio molecular electrostatic potential (MEP) and electron density comparison coefficients

F. J. Luque, F. Sanz, F. Illas, R. Pouplana, Y. G. Smeyers

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26 Citations (Scopus)

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 languageEnglish
Pages (from-to)7-10
JournalEuropean Journal of Medicinal Chemistry
Volume23
Issue number1
DOIs
Publication statusPublished - 1 Jan 1988

Keywords

  • activity prediction
  • histamine H -receptor agonist 2
  • molecular electrostatic potential (MEP)

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