Luque F J, Illas F, Pouplana R
Department de Farmàcia, Facultat de Farmàcia, Universitat de Barcelona, Spain.
Mol Pharmacol. 1987 Oct;32(4):557-63.
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.
温斯坦等人[《分子药理学》12:738 - 745(1976)]提出的H2受体激活机制模型已针对一组H2激动剂进行了考量。通过使用半经验的AM1和MNDO量子力学方法，研究了该模型中质子从质子供体部位转移至激动剂分子杂环以及从该杂环转移至质子受体部位的能量学过程。还计算了每种化合物活性形式的STO - 3G从头算分子静电势。结果表明该机制模型令人满意，并能对H2活性数据作出定性和定量的解释。
