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- W2780692365 abstract "ABS1RACT. A review of the main chemical, structural and biological properties of histamine is presented. Histamine and some agonists of H2 receptors (4-methyl, 4-c1oro and 4-nitrohistamine) are studied as monocations by means of the ab initio Hartree-Fock approximation at STO-4G level. The trans-trans structure is minimized for all of the compounds, and their geometries compared. Meaningless differences are found with substitution. Potential energy surfaces for the two more significant conformational angles are calculated, and the critical points on the potential energy hypersurface of histamine monocation are determined. A very stable structure, the so called scorpio structure, is found in which one hydrogen of the ammonium group forms an hydrogen bond with the nitrogen of the imidazol ring. The imidazolium tautomer is found to be more stable than the histamine N r-H tautomer. Finally, the molecular electrostatic potential (MEP) on the van der Waals surface CVDWS) is determined for histamine and the 4-substituted derivatives for some special critical points of the N r -H tautomer as well as for scorpio structure. The range and the minimum MEP values on the VDWS of the scorpio structure is correlated with the biological activity. The molecular similarity is in agreement with the activities. Finally, an hypothetical mechanism of action is proposed for the histamine H2 receptors interactions." @default.
- W2780692365 created "2018-01-05" @default.
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- W2780692365 date "1992-01-01" @default.
- W2780692365 modified "2023-10-11" @default.
- W2780692365 title "A THEORETICAL STUDY OF mSTAMINE MONO CATION AND SOME DERIVATIVES AS H2-RECEPTOR AGONISTS" @default.
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