摘要:
在X3LYP/6-31++G(d,p)水平，对钩吻16种镇痛活性成分和吗啡的几何结构、谱学性质和电子结构进行了详细的计算研究，并根据概念密度泛函理论对所有化合物的化学性质进行考察。研究结果表明：钩吻镇痛活性成分的几何结构与吗啡的部分结构类似；钩吻镇痛活性成分的红外光谱吸收峰主要分布于波数1700~1832 cm-1，3500~3600 cm-1和3730~3860 cm-1的三个区域；乙醇溶剂中钩吻和吗啡的极性增加，电负性、硬度、软度和亲电指数显示gw7、gw12和gw15与吗啡的性质最为相似。药代动力学数据表明gw7的药代动力学评价最佳。
Abstract: The geometrical and electronic structures, spectral properties of 16 active analgesia components of Gelsemium and Morphine were calculated at the X3LYP/6-31++G(d,p) level and Concept-DFT was also employed. The computed results indicate that: Structure of the active analgesia components of Gelsemium is similar to the partial structure of morphine. The infrared absorption peak of active analgesia components is mainly distributed in the three regions in wave number of 1700 - 1832 cm-1, 3500 - 3600 cm-1and 3730 - 3860 cm-1. To characterize the solvent effect, the polarity of all compounds is larger than that of gaseous states. The values of electronegativeity, hardness, softness and electrophilicity indexes of gw7, gw8, gw12 and gw15 are in good agreement with Morphine. Among all of the compounds, the pharmacokinetic evaluation of gw7 is the optimal.