EFFECTS OF EXTERNAL IONS ON THE ENERGETICS OF PROTON-TRANSFER IN HYDROGEN-BONDED SYSTEMS MODELING A MEMBRANE-ACTIVE DRUG RECEPTOR INTERACTION

被引：9

作者：

REMKO, M ^{[1
]}

RODE, BM ^{[1
]}

机构：

[1] COMENIUS UNIV BRATISLAVA, DEPT CHEM THEORY DRUGS, CS-83232 BRATISLAVA, CZECHOSLOVAKIA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1993年 / 89卷 / 09期

关键词：

D O I：

10.1039/ft9938901321

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio (3-21G) molecular orbital calculations were performed on model systems HCO2-...+HNH2CH3, CH3CO2-...+HNH2CH3 and H2PO4-...+HNH2CH3 to investigate the hydrogen bonds and proton transfer between the amine part of antiarrhythmics and polar groups of the cardiac membrane. The effect of specific complexation of the anionic part of those complexes by cations H+, Li+ and Na+ was also investigated. For the isolated systems two-minima potential functions (at R(O...N) = 2.75 angstrom) were found. The most stable minimum corresponds to the neutral O-H...N bond. The coordination of small cations caused dramatic changes in the stability of two H-bonded structures. The most stable minima on the proton potential curves of the systems containing cations correspond to the charged O-...+HN structures.

引用

页码：1321 / 1326

页数：6

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