羟基苯基铵化合物的构象与生物活性
Conformation and biological activity of hydroxy-phenyl-ammonium compounds.
作者信息
Hofmann H J
出版信息
Pharmazie. 1986 Oct;41(10):722-3.
PMID:3823116
Abstract
Ab initio (STO-3G) and semiempirical (NDDO) quantum chemical methods were applied to some hydroxy-phenyl-ammonium compounds to investigate their conformational structure. It is demonstrated that the theoretical conformational analysis in combination with experimentally measured activity data of a small number of compounds may serve as a useful tool to optimize the biological active conformation, which does not correspond to the blobal minimum conformation in this group of molecules.
摘要
采用从头算（STO-3G）和半经验（NDDO）量子化学方法对一些羟基苯基铵化合物进行研究，以考察其构象结构。结果表明，理论构象分析与少量化合物的实验活性数据相结合，可作为优化生物活性构象的有用工具，该生物活性构象与这组分子中的全局最小构象不一致。
相似文献
1
Conformation and biological activity of hydroxy-phenyl-ammonium compounds.羟基苯基铵化合物的构象与生物活性
Pharmazie. 1986 Oct;41(10):722-3.
2
[Multiple inhibition of acetylcholine esterase with mono- and bisquaternary ammonium inhibitors].[单季铵盐和双季铵盐抑制剂对乙酰胆碱酯酶的多重抑制作用]
Biokhimiia. 1968 May-Jun;33(3):604-11.
3
Structure-activity relationships of cholinesterase inhibitors. I. Quantum mechanical study of affinities of phenyl N-methyl carbamates.
Mol Pharmacol. 1983 Nov;24(3):436-42.
4
A comment on the binding of quaternary ammonium inhibitors at the anionic site of acetylcholinesterase.
J Theor Biol. 1966 May;11(1):177-9. doi: 10.1016/0022-5193(66)90048-8.
5
Molecular orbital methods in the study of cholinesterase inhibitors.胆碱酯酶抑制剂研究中的分子轨道方法
J Med Chem. 1968 Jul;11(4):829-33. doi: 10.1021/jm00310a029.
6
Theoretical and quantum prediction of toxic effects.毒性作用的理论与量子预测
Drug Metab Rev. 1984;15(3):527-56. doi: 10.3109/03602538409029972.
7
[A theoretical conformational analysis of several substrates of cholinesterase having a cyclic ammonium group structure].[对几种具有环状铵基结构的胆碱酯酶底物的理论构象分析]
Mol Biol (Mosk). 1975 Nov-Dec;9(6):820-7.
8
Quantum chemical analysis of structure-activity relationships in nonsteroidal anti-inflammatory drugs.非甾体抗炎药结构-活性关系的量子化学分析
Mol Pharmacol. 1982 Nov;22(3):525-8.
9
UV photoelectron spectroscopy and ab initio characterization of valence orbital structures and conformations of neutral phosphate esters.紫外光电子能谱以及中性磷酸酯价轨道结构与构象的从头算表征
J Biomol Struct Dyn. 1988 Aug;6(1):199-222. doi: 10.1080/07391102.1988.10506491.
10
Studies on the conformational requirements of substrate and inhibitor on acetylcholinesterase.关于底物和抑制剂对乙酰胆碱酯酶构象要求的研究。
J Med Chem. 1974 Sep;17(9):938-43. doi: 10.1021/jm00255a006.
Zotero 插件