摘要
采用分子力学和量子化学方法对某些作用于脑啡肽酶的硫乙内酰脲衍生物 (YL -2、YL -12、YL -3和YL -11)的化学结构进行了分子模拟和量化计算。优化了各化合物的空间结构 ,得到了优势构象和优势构象的能量 ,研究了分子的电荷分布 ,前线轨道能量等。借助于理论计算可解释脑啡肽酶抑制剂的构效关系 ,对其活性差异给予较好的分析 ,可望为合成具有更高药效的无成瘾性镇痛药提供理论指导。
The chemical structure of YL-2,YL-12,YL-3 and YL-11, some of the Thiohydantion Derivatives, antibody of Enkephalinase, were simulated by the calculation of molecular mechanics and quantum chemistry. The molecular 3D structures were optimized. The dominant conformations and the energy of dominant conformations were obtained. The population of charges and the energy of Frontier Orbital were studied. By this theoretical calculation, the structure-activity relationship for antibody of Enkephalinase can be elucidated; the activity difference of antibody can be well analyzed; and the non-addictive Analgesics with higher activity can be constructed theoretically.
出处
《生物物理学报》
CAS
CSCD
北大核心
2002年第1期95-98,共4页
Acta Biophysica Sinica
基金
四川大学"学生创新基金
