title: On the mechanism of histamine H2 receptor activation.
abstract: The H2 receptor activation mechanism model proposed by Weinstein et al. [Mol. Pharmacol. 12:738-745 (1976)] has been considered for the set of H2 agonists. The energetics of the model proton transfer processes from a proton-donor site to the heterocycle ring of the agonist molecule and from this one to a proton acceptor site have been studied by using the semiempirical AM1 and MNDO quantum mechanical methods. The STO-3G ab initio molecular electrostatic potential for each compound in its active form has also been computed. Results show the mechanistic model to be satisfactory and lead to a qualitative and quantitative explanation of the H2 activity data.
authors.affiliation: Department de Farmàcia, Facultat de Farmàcia, Universitat de Barcelona, Spain.
authors.forename: F J
authors.initials: FJ
authors.lastname: Luque
authors.forename: F
authors.initials: F
authors.lastname: Illas
authors.forename: R
authors.initials: R
authors.lastname: Pouplana
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D008956:Models, Chemical; D011522:Protons; D011970:Receptors, Histamine H2 / Q000502:physiology*; D013329:Structure-Activity Relationship
chemical_list: D011522:Protons; D011970:Receptors, Histamine H2