【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.更多还原

【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.更多还原