Empirical atom—atom potential calculations on twoantagonists in histamene h2-receptors: metiamide and cimetidine

Empirical atom—atom potential calculations for nietiamide and cimetidine have been made in order to show the behaviour of the species in solution at 37°C. It was assumed that hydration should eliminate electrostatic interaction and consequently calculations made on molecules without charge. For both...

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Bibliographic Details
Published in:Journal of molecular structure 1981, Vol.72, p.183-195
Main Authors: Jauregui, E.A., Estrada, M.R., Mayorga, L.S., Ciuffo, G.M., Iban̄ez, R.R., Santillan, M.B.
Format: Article
Language:English
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Summary:Empirical atom—atom potential calculations for nietiamide and cimetidine have been made in order to show the behaviour of the species in solution at 37°C. It was assumed that hydration should eliminate electrostatic interaction and consequently calculations made on molecules without charge. For both molecules very rigid gauche conformations are obtained with a population of more than 90%, which show a remarkable parallelism between the imidazole ring and thiourea (or cyanoguanidine) group planes. It seems that this conformation is necessary for the interaction with histamine H2-receptors. While metiamide shows a conformational equilibrium among configurational isomers, cimetidine shows practically only one configurational isomer ( Z, E). This fact would apparently explain its greater biological specificity.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(81)85019-3