| 抗肺结核新试剂硝基呋喃铵类化合物毒性的COMFA研究 |
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| 引用本文： | 闵勇,易平,古昆,邱明华.抗肺结核新试剂硝基呋喃铵类化合物毒性的COMFA研究[J].蒙自师范高等专科学校学报,2005,3(6):19-22. |
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| 作者姓名： | 闵勇 易平 古昆 邱明华 |
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| 作者单位： | [1]红河学院化学系,云南蒙自661100 [2]云南大学应用化学系,昆明650091 [3]中国科学院昆明植物研究所植物化学与西部植物资源持续利用国家重点实验室,650204 |
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| 摘 要： | 应用比较分子力场法(COMFA)研究一系列硝基呋喃铵类化合物对毒性的三维定量构效关系,为进一步药物设计提供理论依据.方法和结果:在研究的29个化合物中,用比较分子力场法得到一个COMFA模型,交叉验证系数为q2=0.538,具有较高的预测能力及合理性,非交叉验证模型相关系数分别为r2=0.939,标准偏差SE=2.22,F=46.516;结论:此模型对设计和预测低毒性的硝基呋喃铵类化合物有一定可靠性.
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| 关 键 词： | 比较分子力场法(COMFA) 硝基呋喃铵类 |
| 文章编号： | 1008-9128(2005)06-0019-04 |
| 收稿时间： | 11 4 2005 12:00AM |
| 修稿时间： | 2005年11月4日 |
The COMFA study on Nitrofuranylamides as Novel Antituberculosis Agents |
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| MIN Yong, YI Ping, GU Kun, QIU Min - hua.The COMFA study on Nitrofuranylamides as Novel Antituberculosis Agents[J].Journal of Mengzi Teachers' College,2005,3(6):19-22. |
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| Authors: | MIN Yong YI Ping GU Kun QIU Min - hua |
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| Institution: | 1. Department of Applied Chemistry, Yunnan University, Kunming 650091 , China ; 2. Department of Chemistry, Honghe University, Menzi 661100, China ;3. Kunming Institute of Botany, Chinese Academy of Science, Kunming 650204, China |
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| Abstract: | AIM:To establish the COMFA models of the Nitrofuranylamides and give the theoretical basis to guide the design of the new drug.METHODS and RESULTS: The advanced 3D-QSAR method COMFA(comparative molecular field analysis) was used to study the Nitrofuranylamides and leaded to two COMFA models of these data.The Crossvalidated coefficient q2 of one model reached 0.538,the non-crossvalidated coefficient r~2 was up to 0.939,standard deviation was 2.220,F=46.516 CONCLUSION: In the series of Nitrofuranylamides the COMFA models reveal the relationship between toxicity and structure,they are helpful to the next design work to find new drugs with low toxicity. |
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| Keywords: | COMFA Nitrofuranylamides |
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