| 桂皮酰哌啶类化合物结构与抗惊活性关系的量子化学研究 |
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| 引用本文： | 牛丽颖,李晓艳,孟令鹏,郑世钧.桂皮酰哌啶类化合物结构与抗惊活性关系的量子化学研究[J].计算机与应用化学,2004,21(6):852-854. |
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| 作者姓名： | 牛丽颖 李晓艳 孟令鹏 郑世钧 |
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| 作者单位： | 1. 河北医科大学中医学院中药系,河北,石家庄,050091
2. 河北师范大学化学学院,河北,石家庄,050016 |
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| 摘 要： | 利用量子化学从头算方法，对13种桂皮酰哌啶类化合物的结构与抗惊生物活性关系进行了研究。采用限制性Hartree-Fock(RHF)方法和6-31G基组，对13种化合物进行全参数优化，得到了它们的稳定构型。并对前线分子轨道能级、轨道组成等性质进行了分析，把它们与实验得到的生物活性参数进行了相关分析，并对某些参量进行了线性回归，得到了回归方程。通过研究发现，桂皮酰哌啶类化合物的抗惊生物活性与分子的前线轨道(HOMO、LUMO)能级和轨道组成存在一定的相关性。通过轨道组成分析发现，具有较高生物活性的分子，其HOMO、LUMO轨道中羰基和烯键所占的比重较大，说明羰基和烯键部位应为此类化合物的活性部位。
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| 关 键 词： | 桂皮酰胺 抗惊生物活性 量子化学研究 前线分子轨道 |
| 文章编号： | 1001-4160(2004)06-852-854 |
The quantum chemical studies on quantitative structure-activity relationships of cassia acylamide compounds |
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| NIU LiYing,LI XiaoYan,MENG LingPeng,ZHENG ShiJun.The quantum chemical studies on quantitative structure-activity relationships of cassia acylamide compounds[J].Computers and Applied Chemistry,2004,21(6):852-854. |
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| Authors: | NIU LiYing LI XiaoYan MENG LingPeng ZHENG ShiJun |
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| Affiliation: | NIU LiYing~1 LI XiaoYan~2 MENG LingPeng~2 and ZHENG ShiJun~2 |
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| Abstract: | Ab initio calculations on a series of cinnamyl-piperidine compounds were reported.More attention was paid to the relation-ship of the quantum chemical properties and the anticonvulsant activities of these molecules.There exists correlation between the anti-convulsant activity and energy level and composition of frontier molecular orbital(HOMO and LUMO).By analyzing orbital composi-tion,it was found that there are larger components of carbonyl and alkenyl in HOMO and LUMO for those with high anticonvulsant ac-tivities,It indicated that carbonyl and alkenyl should be the active site in this kind of drug molecules. |
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| Keywords: | cassia acylamide anticonvulsant activity quantitative structure-activity relationship quantum chemistry |
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