| 氟康唑及其衍生物构效关系的分子力学和量子化学研究 |
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| 引用本文： | 常瑜,王明文,王秀兰. 氟康唑及其衍生物构效关系的分子力学和量子化学研究[J]. 太原理工大学学报, 2000, 31(6): 642-644 |
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| 作者姓名： | 常瑜 王明文 王秀兰 |
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| 作者单位： | 太原理工大学化学工程与技术学院 |
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| 摘 要： | 利用分子力学程序MMPM和量子化学程序CNDO／2对一系列C－8位上以氮原子与母体相连的氟康唑类分子进行计算,将计算的分子轨道指数进行多元逐步回归处理,建立了多元线性回归方程,对影响抑菌活性的主要因素做了讨论。
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| 关 键 词： | 药物 氟康唑 MMPM CNCO 构效关系 分子力学 量子化学 |
Study on the Structure-activity Relationships of Fluconazole and its Derivative by MMPM and CNDO/2 |
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| Chang Yu,Wang Minwen,Wang Xiulan. Study on the Structure-activity Relationships of Fluconazole and its Derivative by MMPM and CNDO/2[J]. Journal of Taiyuan University of Technology, 2000, 31(6): 642-644 |
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| Authors: | Chang Yu Wang Minwen Wang Xiulan |
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| Abstract: | A series of fluconazole,which substitutes at the C 8 position with carbon nitrogen bond linked side chains ,was calculated by MMPM and CNDO/2.The equation could be obtained by stepwise regression with the calculate indices of molecular orbital.Then the analysis of important factors to antibacterial activity was carried out. |
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| Keywords: | fluconazole MMPM CNDO/2 structure activity relationships |
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