| 新型烟碱型乙酰胆碱受体吡啶基醚类配体的构效关系研究 |
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| 引用本文： | 张华北,戴梅. 新型烟碱型乙酰胆碱受体吡啶基醚类配体的构效关系研究[J]. 北京师范大学学报(自然科学版), 2002, 38(6): 795-799. DOI: 10.3321/j.issn:0476-0301.2002.06.018 |
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| 作者姓名： | 张华北 戴梅 |
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| 作者单位： | 北京师范大学化学系,100875,北京 |
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| 基金项目： | 国家自然科学基金;29801002; |
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| 摘 要： | 采用分子动力学的模拟退火技术和Monte Carlo方法寻找了一类新型烟碱型乙酰胆碱受体吡啶基醚类配体分子的优势构象,用分子力学方法进行了结构优化,然后用半经验量子化学方法中的AM1方法进一步优化,并做了电子结构计算.用计算所得物化参数对配体亲和性进行多元线性回归分析.回归结果表明:化合物的半抑制浓度对数lgc50值与分子最大正电荷、分子偶极矩及氮氧原子间距相关.根据计算结果对该类化合物与受体的作用机制和作用位点进行了讨论.
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| 关 键 词： | 分子力学 AM1方法 烟碱型乙酰胆碱受体(nAChRs) 吡啶基醚类配体 |
| 修稿时间： | 2002-06-28 |
QSAR STUDIES OF NOVEL PYRIDYL ETHERS FOR THE NICOTINIC ACETYLCHOLINE RECEPTOR |
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| Zhang Huabei Dai Mei. QSAR STUDIES OF NOVEL PYRIDYL ETHERS FOR THE NICOTINIC ACETYLCHOLINE RECEPTOR[J]. Journal of Beijing Normal University(Natural Science), 2002, 38(6): 795-799. DOI: 10.3321/j.issn:0476-0301.2002.06.018 |
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| Authors: | Zhang Huabei Dai Mei |
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| Abstract: | The optimized geometries of sixteen pyridyl ethers for the nicotinic acetylcholine receptor are obtained by using simulated annealing method and Monte Carlo method of molecular dynamics methods. Then these complexes are optimized by molecular mechanics, and then by semi-empirical quantum mechanics method--AM1 while the electronic structures are calculated. The result reveals that the value of lgc 50 has some relationship with the maximum positive charge of the molecule, molecular dipole moment and the distance between the nitrogen atom and the oxygen atom. |
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| Keywords: | molecular mechanics AM1 nicotinic acetylcholine receptor pyridyl ethers |
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