密度泛函理论计算姜黄素结合Pb(Ⅱ)
Density functional calculation of curcumin binding to Pb(Ⅱ)
云南民族大学学报:自然科学版,2015,24(2):147-150

何永辉 HYH

摘要


采用纯密度泛函BP86和杂化泛函B3LYP计算了姜黄素结合Pb(Ⅱ)的结构,并分析其成键性质.计算结果显示,2个姜黄素分子结合1个Pb(Ⅱ)成Pb-L2结构具有更低的能量,首次发现Pb(Ⅱ)结合4个O原子形成Pb-O4的半球形(hemisphere)配位结构,其中2个Pb-O键长较短(0.220nm),另外2个Pb-O键长则较长(0.236nm).进一步分析Pb-O键的性质,指出6S2孤对电子未参与成键,因而具有立体化学活性.这为进一步研究姜黄素的药理作用提供了理论基础. Two possible structures of curcumin binding to Pb(Ⅱ) have been calculated by the density functional(pure functional BP86 and hybrid functional B3LYP),and the Pb-O bond characterization has also been detected. It is demonstrated that the coordination structure Pb-L2(L refers to curcumin) is preferable thermodynamically,and the structure mode Pb-O4 with the hemisphere coordination has been found for the first time. In the Pb-O4 structure,there are two short Pb-O bonds(0. 220 nm),and two Pb-O bonds with a longer distance(0.236 nm). The further analysis of the characterization of Pb-O shows that the 6S2 lone pairs are active stereochemically. This work will be helpful for further study on the pharmacological effects of curcumin.

参考



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