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目的 为进一步设计和研究 2 ,4-二芳基 - 1,3 -二硫戊环类化合物提供可参考依据。方法 对合成的 68个 2 ,4-二芳基 - 1,3 -二硫戊环化合物以 POL YGEN软件中的 CHARMm程序对其活性化合物的结构进行计算机分子模拟。根据所得化合物的能量最低构象 ,计算了其 VDW体积、偶极矩、总键能、总键角能、总非正则能以及硫原子电荷等值 ,将其结果作为结构参数分别与这些化合物的 i NOS抑制活性进行相关分析。结果 以逐步回归法建立了相关性方程 :- log IC50 =2 .2 847+ 0 .10 5 2 X3+ 0 .0 5 89X6 - 0 .0 0 44 X1 8( n=16,R=0 .919466,S=0 .7112 2 5 ,F=2 1.8760 5 )。结论 二硫戊环类化合物的 i NOS抑制活性与分子总键角能、分子总范德华能呈正相关 ,与二硫戊环 2位芳基相连 N原子电荷呈负相关
Objective To provide a reference for further design and study of 2,4-diaryl-1,3-dithiolane compounds. Methods The structures of 68 2,4-diaryl-1,3-dithiolane compounds synthesized by CHARMm in POL YGEN were used to simulate the structure of their active compounds. According to the lowest energy conformation of the compound, the VDW volume, dipole moment, total bond energy, total bond angle energy, total non-regular energy and sulfur atom charge equivalent were calculated. The results were taken as the structural parameters and i NOS inhibition activity correlation analysis. Results The correlation equation was established by the stepwise regression method: log IC50 = 2 .247 + 0.10 5 2 X3 +0 .0 5 89X6-0.0 0 44 X1 8 (n = 16, R = 0 .919466, S = 0.7112 2 5, F = 2 1.8760 5). CONCLUSION: The iNOS inhibitory activity of dithiolane compounds is positively correlated with total keratin, total van der Waals energy, and negatively correlated with the charge of N atom attached to aryl at the 2-position of dithiolane