| 抗爱滋病药物吡喃酮类化合物电子结构与生物活性关系 |
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| 引用本文： | 赵才贤,易兰花.抗爱滋病药物吡喃酮类化合物电子结构与生物活性关系[J].湘潭大学自然科学学报,2002,24(2):54-57. |
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| 作者姓名： | 赵才贤 易兰花 |
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| 作者单位： | 1. 湘潭大学教务处,湖南,湘潭,411105
2. 湘潭大学化学学院,湖南,湘潭,411105 |
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| 基金项目： | 国家自然科学基金资助项目 ( 5 0 0 0 5 0 18) |
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| 摘 要： | 吡喃酮类化合物是抗爱滋病的一种新药，用从头计算法G98W程序对19个吡喃酮类化合物进行量子化学计算，讨论它们的电子结构特征与生物活性的关系，得到较满意的结果，可为这类抗爱滋病化合物的分子设计提供参考依据。
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| 关 键 词： | 抗爱滋病药物 吡喃酮类 化合物 电子结构 生物活性 |
| 文章编号： | 1000-5900(2002)02-0054-04 |
| 修稿时间： | 2001年10月21 |
Structure-Activity Relationship Study on Pyrones for Anti-AIDS |
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| ZHAO Caixian ,YI Lanhua.Structure-Activity Relationship Study on Pyrones for Anti-AIDS[J].Natural Science Journal of Xiangtan University,2002,24(2):54-57. |
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| Authors: | ZHAO Caixian YI Lanhua |
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| Institution: | ZHAO Caixian 1,YI Lanhua 2 |
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| Abstract: | Compounds of pyrones are known as a set of new drugs for anti-AIDS. The electronic structure-activity relationship is performed on 19 compounds by ab initio method. The molecular orbital and their energy values, charge densities have been obtained. The active site and way of action have been discussed with satisfactory results, which may be applied in the molecular design for new and more drugs for anti-AIDS. |
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| Keywords: | Pyrones anti-AIDS drugs structure-activity relationship Quantum chemistry |
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