首页> 美国政府科技报告 >Computer-Assisted Determination of Minimum Energy Conformations. 5. Bis-1-Methylpyridinium Compounds Containing 1,4-Diacetylbenzene Linkage between the Pyridine Moieties: Relationships with Acetylcholinesterase Activity

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Computer-Assisted Determination of Minimum Energy Conformations. 5. Bis-1-Methylpyridinium Compounds Containing 1,4-Diacetylbenzene Linkage between the Pyridine Moieties: Relationships with Acetylcholinesterase Activity

机译：计算机辅助确定最小能量构象。 5.吡啶部分之间含有1,4-二乙酰基苯的双-1-甲基吡啶鎓化合物：与乙酰胆碱酯酶活性的关系

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To achieve optimized geometries using the empirical Molecular Mechanics IIcomputer program, conformational analyses were performed on three-dimensional representations of selected bispyridinium compounds having 1,4-diacetylbenzene linkage between the pyridine moieties. Three-dimensional atom Cartesian coordinates for the minimum energy conformations of the compounds are reported. Optimized geometries were also calculated for pyridostigmine, hexamethonium, octamethonium, and decamethonium. The resultant geometries were used to develop structure-activity relationships for AChE inhibition. The bispyridinium compounds, AChE inhibition is related to the interatomic distance between the bisquaternary nitrogens and/or the distance between specified atoms within an individual structure.

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Ashman, W. P.; Hsu, F. L.;
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年度 1992
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总页数 26
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Acetylcholinesterase; Computer programs; Atoms; Cartesian coordinates; Computers; Coordinates; Energy; Inhibition; Linkages; Mechanics; Pyridines; Structures; Three dimensional;

机译：乙酰胆碱酯酶;计算机程序;原子;笛卡尔坐标;计算机;坐标;能量;抑制;连接;力学;吡啶;结构;三维;

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Computer-Assisted Determination of Minimum Energy Conformations. 5. Bis-1-Methylpyridinium Compounds Containing 1,4-Diacetylbenzene Linkage between the Pyridine Moieties: Relationships with Acetylcholinesterase Activity

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