物理化学学报 >> 2000, Vol. 16 >> Issue (07): 596-600.doi: 10.3866/PKU.WHXB20000705

研究论文 上一篇    下一篇

甲硫氨酸-脑啡肽的活性位点

计明娟, 杨鹏程   

  1. 中国科学技术大学研究生院化学部,北京 100039
  • 收稿日期:1999-09-07 修回日期:1999-12-06 发布日期:2000-07-15
  • 通讯作者: 计明娟

Active Site in Met-enkephalin

Ji Ming-Juan, Yang Peng-Cheng   

  1. Graduate School,of University of Science and Technology of China,Beijing 100039
  • Received:1999-09-07 Revised:1999-12-06 Published:2000-07-15
  • Contact: Ji Ming-Juan

摘要:

用AM1方法中计算静电势的PMEP子程序研究了甲硫氨酸-脑啡肽的活性位点. 通过计算得到了整个分子的三维空间静电势分布和由静电势导出的各原子的电荷分布. 进一步分析,确定模型分子活性位点为酪氨酸残基的叔氮原子和苯酚基、苯丙氨酸残基的苯基及部分氧原子. 它们分别以静电作用、疏水作用、氢键作用提供与受体分子相识别的作用位点. 所有结果分析与麻醉镇痛药物的分子药效图象和前文的分子动力学模拟结果相吻合,证明用静电势和由静电势导出的各原子的电荷来研究药物分子活性位点是一种更定量化的和更有效的方法.

关键词: 甲硫氨酸-脑啡肽, 静电势分布, 电荷分布, 活性位点, 计算机模拟

Abstract:

The active site of Met-enkephalin was studied by calculation of electrostatic potential, using AM1 semi empirical quantum chemistry methed. The results of calculation show that the lowest value of electrostatic potential is near to the position of Tyr amino N and the lowest atomic charge derived from electrostatic potential is also located on that N atom. There are less quantity of charge on phenyl of Tyr. It means that this is a hydrophobic group. These sites interact with receptor by electrostatic and hydrophobic interactions. The results of calculation also show that it is a better and more effective method to study the active site of drugs by electrostatic potential and atomic charges derived from molecular electrostatic potential.

Key words: Met-enkephalin, Electrostatic potential, Charges, Activity site, Computer simulation