| 呋喃甲醛缩N4-取代苯基氨(硫)脲定量构效关系的量子化学研究 |
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| 引用本文： | 李晓艳 牛丽颖 孟令鹏 郑世钧. 呋喃甲醛缩N4-取代苯基氨(硫)脲定量构效关系的量子化学研究[J]. 计算机与应用化学, 2005, 22(7): 527-530 |
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| 作者姓名： | 李晓艳 牛丽颖 孟令鹏 郑世钧 |
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| 作者单位： | [1]河北师范大学化学学院,河北石家庄050016 [2]中国科学院研究生院,北京100039 [3]河北医科大学中医学院中药系,河北石家庄050091 |
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| 基金项目： | 河北省自然科学基金资助课题（B2004000147）. |
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| 摘 要： | 本文采用Gaussian98程序用量子化学从头算RHF方法对10种呋喃甲醛缩N^4-取代苯基氨（硫）脲药物进行了计算。研究了这10种化合物抗消化溃疡病的生物活性与量化参数间的关系，发现该类药物的生物活性与LUMO轨道的能量和成分有较好的线性关系，表明该类药物在发挥其生物活性时以接受电子为主。呋喃环和羰基区可能是该类药物的活性区域。为此类药物的合成和开发提供了理论基础。
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| 关 键 词： | 抗消化溃疡活性 量子化学研究 定量构效关系 |
| 文章编号： | 1001-4160（2005）07-527-530 |
| 收稿时间： | 2004-11-10 |
| 修稿时间： | 2004-11-102005-04-15 |
The quantum study on structure-activity relationship of furan aldehyde N4-substituted phenyl (thio) semicarbazones |
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| Li XiaoYan;Niu LiYing;Meng LingPeng;Zheng ShiJun. The quantum study on structure-activity relationship of furan aldehyde N4-substituted phenyl (thio) semicarbazones[J]. Computers and Applied Chemistry, 2005, 22(7): 527-530 |
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| Authors: | Li XiaoYan Niu LiYing Meng LingPeng Zheng ShiJun |
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| Abstract: | In order to study the relationship between chemical structure and antipetic ulcer activities of Furan aldehyde N4 -substituted Phenyl( thio) semicabazones, the ab initio RHF calculation was undertaken and their electronic structure were obtained. The results showed that the activities of these compounds were strongly dependent on the energy and their composition of Lowest Unoccupied Molecular Orbital. From these, we can conclude that the Furan and carbonyl group were active site in these compounds. And when these compounds reacted with the receptors, they would receive the electronics. These would give clues for further molecular design. |
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| Keywords: | anti-ulcer activity quantum chemical study quantitative structure-activity relationships |
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