氢化可的松晶体形貌预测  

Crystal Morphology Prediction of Hydrocortisone

作　　者：陈建新[1] 王静康[1] 尹秋响[1] 张美景[1] 王永莉[1] 

机构地区：[1]天津大学化工学院

出　　处：《天津大学学报》2006年第B06期3-6,共4页Journal of Tianjin University(Science and Technology)

基　　金：中国博士后科学基金(2005038466).

摘　　要：氢化可的松(HC)是一种重要的肾上腺皮质激素,它不仅是最重要的即效抗炎药和免疫抑制剂之一,而且具有低剂量、持续时间长和疗效确切等特点．从甲醇溶剂中培养出长方拄形的单晶,采用Cerius^2分子模拟软件对其晶体形貌进行了理论预测．将Cerius^2软件的几个模型对氢化可的松在“真空中”晶习进行预测,其中BFDH和AE模型较符合实际晶习,AE模型预测效果更佳,故选其作进一步的计算．采用DREIDING 2．21力场,通过电荷及能量的最小化计算井修正各晶面的附着能,得到的理论预测晶习与实验晶体形貌能很好吻合．Hydrocortisone （ HC）, an important grucocorticoid, is not only one of the most effective antiphlogistic and immune-suppressive substance with instant effect, but Iow-dosage, long-term treatment, and clear antiproliferative effects on the cartilage and bone destroying pannus in rheumatoid arthritis. It was crystallized from methanol solvent in approximate, shape of a cube, and the long parallelepiped morphology was also predicted by Cerius^2 simulation software. The result by attachment energy （AE） model is better than that by BFDH, as the influence of intermolecular interactions is taken into account in the attachment energy model. The morphology calculation results, which are performed on the potential energy minimized model using generic DREIDING 2.21 force field and developed minimization protocol with the derived partial charges, fit the experimental crystal shape well.

关 键 词：氢化可的松 甲醇 结晶 Cerius^2 软件 形貌预测 

分 类 号：TQ026.5[化学工程]