| Quantum Chemical Study on Structure-activity Relationship of Several Kinds of Drugs |
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| 作者姓名： | 李小红 程新路 张瑞州 杨向东 |
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| 作者单位： | [1]InstituteofAtomandMolecularPhysics,SichuanUniversity,Chengdu610065,China [2]XinxiangTeacher＇sCollege,Xinxiang453000,China |
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| 基金项目： | The project was supported by the National Natural Science Foundation of China (No.10274055) and Natural Science Foundation of Henan Province (2004601107) |
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| 摘 要： | 1 INTRODUCTION In recent years, with the development of mole- cular biology, biological chemistry, structural chemi- stry and computer chemistry, reasonable molecular design based on the structure of drug receptor has captured the interest of researchers. Molecular pro- perties of drugs are usually correlated with biolo- gical activities and this correlation study is known as quantitative structure-activity relationship (QSAR)1～7]. QSAR studies have been extensively used to corre- la…
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| 关 键 词： | 量子化学 化学结构 化学活性 药物 分子生物技术 生物化学 |
Quantum Chemical Study on Structure-activity Relationship of Several Kinds of Drugs |
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| LI Xiao-Hong,CHENG Xin-lu,ZHANG Rui-Zhou,YANG Xiang-Dong.Quantum Chemical Study on Structure-activity Relationship of Several Kinds of Drugs[J].Chinese Journal of Structural Chemistry,2005,24(5):513-521. |
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| Authors: | LI Xiao-Hong CHENG Xin-lu ZHANG Rui-Zhou YANG Xiang-Dong |
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| Abstract: | The structure-activity relationship of several drugs with similar structure has been investigated by using ab initio method. The relation between the dipole moments and biological activities of these drugs was judged after comparing their geometric structures, dipole moments and inhibitory concentrations. In principle, new drug molecule could be reasonably designed by altering the place of groups and ultimately, the potential drug could be screened by comparing the dipole moments of obtained molecules. |
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| Keywords: | quantitative structure-activity relationship (QSAR) dipole moment ab initio calculation biological activity |
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