| 3-烷基硫代-1,2,4-三唑的QSAR研究 |
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| 引用本文： | 刘天宝,彭艳芬,吴新民,李宝宗.3-烷基硫代-1,2,4-三唑的QSAR研究[J].阜阳师范学院学报(自然科学版),2006,23(2):38-40. |
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| 作者姓名： | 刘天宝 彭艳芬 吴新民 李宝宗 |
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| 作者单位： | 1. 池州师范专科学校,化学系,安徽,池州,247100
2. 苏州大学,化学化工学院,江苏,苏州,215123 |
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| 基金项目： | 安徽省教育厅自然科学基金资助项目(2006KJ156B) |
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| 摘 要： | 应用分子力学方法MM+和半经验量子化学AM 1法得到了15种3-烷基硫代-1,2,4-三唑的优势构象,利用量子化学算法和分子图形学技术获得电子结构、几何结构和拓扑结构参数,并将这些参数与3-烷基硫代-1,2,4-三唑对老鼠反应性关节炎的抑制活性相关联.结果表明:3-烷基硫代-1,2,4-三唑对老鼠反应性关节炎的抑制活性与分子的总能量和10号碳原子净电荷的相关性较好,成功地建立了15种3-烷基硫代-1,2,4-三唑的构效关系式.
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| 关 键 词： | 3-烷基硫代-1 2 4-三唑 AM1 QSAR |
| 文章编号： | 1004-4329（2006）02-0038-03 |
| 收稿时间： | 2006-03-27 |
| 修稿时间： | 2006年3月27日 |
Relationships Between Quantitative Structures and Activities (QSAR) of 3 -alkylthio-1,2,4-triazoles |
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| LIU Tian-bao,PENG Yan-fen,WU Xin-min,LI Bao-zong.Relationships Between Quantitative Structures and Activities (QSAR) of 3 -alkylthio-1,2,4-triazoles[J].Journal of Fuyang Teachers College:Natural Science,2006,23(2):38-40. |
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| Authors: | LIU Tian-bao PENG Yan-fen WU Xin-min LI Bao-zong |
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| Institution: | 1. Department of Chemistry, Chizhou Teachers College ,Chizhou , 247100 , China 2. Department of Chemistry, Suzhou Univ., Suzhou 215123, China |
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| Abstract: | 15 Conformations of 3-alkylthio-1,2,4-triazoles are optimized with AM1,at MM~ and AMI level,a semiempirical method of quantum chemistry,and the parameters of the electronic structures,geometric structures are topological structures are obtained with the computation method of quantum chemistry and the molecular iconography.Then these parameters are correlated with the inhibition activities of the 3-alkylthio-1,2,4-triazoles to the rat adjuvant arthritis. The results show that the inhibition activities of the 3-alkylthio-1,2,4-triazoles to the rat adjuvant arthritis are well correlated with the total energy of molecule,and the net charge of carbon No.10.So a relational expression of QSAR for 15 3-alkylthio-1,2,4-triazoles is established successfully. |
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| Keywords: | 3-alkylthio-1 2 4-triazoles AM1 QSAR |
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