| 头孢类抗生素定量结构-活性关系的密度泛函研究 |
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| 引用本文： | 孙钦超,冯大诚. 头孢类抗生素定量结构-活性关系的密度泛函研究[J]. 高等学校化学学报, 2007, 28(4): 696-699 |
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| 作者姓名： | 孙钦超 冯大诚 |
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| 作者单位： | 山东大学化学与化工学院,济南,250100;山东大学化学与化工学院,济南,250100 |
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| 基金项目： | 国家自然科学基金 , 高等学校博士学科点专项科研项目 |
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| 摘 要： | 用量子化学密度泛函方法B3LYP对9种头孢类抗生素的电子结构进行了理论计算, 并对它们进行了定量构效关系研究. 建立了头孢类抗生素分子的结构-活性数学模型: 头孢类抗生素的抑菌活性与QC8, QC7以及偶极距(Dipole)呈正相关关系.
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| 关 键 词： | 头孢类抗生素 量子化学 密度泛函方法 定量构效关系 |
| 文章编号： | 0251-0790（2007）04-0696-04 |
| 收稿时间： | 2006-08-07 |
| 修稿时间： | 2006-08-07 |
DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives |
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| SUN Qin-Chao,FENG Da-Cheng. DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives[J]. Chemical Research In Chinese Universities, 2007, 28(4): 696-699 |
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| Authors: | SUN Qin-Chao FENG Da-Cheng |
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| Affiliation: | College of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China |
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| Abstract: | The molecular structures of nine kinds of cephalosporin derivatives were optimized by using density functional theory(DFT)B3LYP method of quantum chemistry, and the quantitative structure-activity relationship of these cephalosporin derivatives was systematically studied. The structure-activity model of cephalosporin derivatives was found: QC8, QC7, dipole had positive correlation on the activities of cephalosporin derivatives. |
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| Keywords: | Cephalosporin derivative Quantum chemistry Density functional method Quantitave Structure-activity relationship(QSAR) |
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