吩噻嗪衍生物的式电位、驱虫活性与分子结构间关系

Relationships Between Formal Potential, Anthelmintic Activity andStructural Parameters of Phenothiazine Derivatives

目的 研究吩噻嗪式电位与驱虫活性关系的分子结构基础。方法AM1半经验量子化学方法计算分子结构参数,主因子和多元线性回归分析寻找相关性。结果 吩噻嗪的式电位与总电子能量,Et(e),总分子能量,Et(M),总偶极矩,μt,和分子z轴方向的偶极矩,μz,线性相关,E0＝1.13690-0．00966Et(e)-0．00052Et(M)-0．07602μz-0．06396μt(R=0．9665,SD＝0．0336)。吩噻嗪的驱虫活性与环上电荷,e(r),分子生成热,Hf,总偶极矩,μt,和在分子z方向的偶极矩,μz,线性相关,a=3．8343-0．8832 μz＋0．671 μt+2．781 e(r)-0．00154 Hf(R＝0．7404,SD＝0．5338)。偶极矩不仅影响吩噻嗪的式电位而且影响其驱虫活性,是两者的共同因子。结论 偶极矩可能是吩噻嗪驱虫活性与其式电位相关的分子结构因素。

ve To study molecular structure basis of relationship between formal potential and ant-helmintic activity of phenothiazine. Methods Semi-empirical method of quantum chemistry( AM1 ) was used to calculate molecular structural parameters, and principal factor analysis and multiple linear regression were used to analyze the relationship. Results The formal potential was a function of total electron energy, E1(e), total molecular energy, E1(M) , total dipole moments, ut, and dipole moment in z direction, ut, with a re gression equation of E0' = 1. 1369 - 0. 00966E1 ( e) - 0. 00052Et ( M) - 0. 07602uz - 0. 06396u1 ( R = 0.9665 and SD = 0.0336). The anthelmintic activity of phenothiazine was a function of charge at the ring sys tem, e(r) , heat of formation of molecule, Hf, total dipole moments, u1, and dipole moment in z direction, uz, with a regression equation of a = 3. 8343 - 0. 8832 uz + 0. 671 u1 + 2. 781 e ( r) - 0. 00154 Hf ( R = 0.7404 and SD = 0.5338 ). The dipole moments were the common factors of formal potential and anthehnintic activity of phenothiazines. Conclusion The dipole moments may be the molecular structural key linkage between formal potential and anthelmintic activity of phenothiazine.