密度泛函方法研究双氢青蒿素的分子光谱与药物活性

The Spectral Properties and Pharmacological Activity Research of Dihydroartemisinine by Density Functional Method

采用密度泛函理论DFT/B3LYP方法和6-311+G(d,p)基组,对双氢青蒿素分子的UV-Vis,ECD,IR,拉曼,1HNMR和荧光光谱进行了理论计算和模拟绘制,并获得了分子的热力学性质参数.自然原子电荷(NBO)的计算表明,28C、10O、43O、44O等原子很可能是亲电试剂的活性位点,而亲核试剂的主要活性位点为2C、32C,整个分子也可以作为亲电试剂去进攻其他分子.Fukui函数计算表明43O、44O、2C、10O、3C等是双氢青蒿素分子中发挥药效的活性中心.分子的结构决定药效的发挥,这种特殊的三环结构协同作用,为新型药物分子性质的理论解释提供了新的科学认识.

The density functional theory DFT/B3 LYP method and basis set as 6-311 ＋ G（d,p） were used to carry out theoretical simulation and identification for UV-Vis,ECD,IR,Raman,1HNMR and Fluorescence spectroscopy of dihydroartemisinine,the molecular thermodynamic properties also were obtained.It was shown that28 C,10O,43 O,44O could form the electrophilic active site,the molecule also can be as electrophilic reagents to attack other molecules,and the main nucleophilic active sites are2 C and32C by the natural atomic charges（NBO） calculation.Also,It was showed that43 O,44O,2C,10 O and3C could form the molecular active center of dihydroartemisinine by Fukui function calculation.The special structure of the three ring in dihydroartemisinine could work together into play the special pharmacological activity,and the corresponding thermodynamic parameters are calculated.This unique multi-ring structure can perform the important role in molecule, the corresponding thermodynamic parameters were calculated at the same time.Molecular structure determines the molecular effectiveness,this special structure contains the coordination of the three rings which provide a new scientific understanding about the theoretical interpretation of the nature of the new drug molecules.