物理化学学报 >> 1994, Vol. 10 >> Issue (02): 141-144.doi: 10.3866/PKU.WHXB19940210

研究论文 上一篇    下一篇

某些海生毒素(TTX、STX)对钠离子通道的作用研究

连洪寿, 丁晓琴, 陈常英, 李玉林, 陈冀胜, 罗宇, 徐筱杰   

  1. 中国人民解放军药物化学研究所,北京 102205| 北京大学物理化学研究所,北京 100871
  • 收稿日期:1992-07-01 修回日期:1993-01-06 发布日期:1994-02-15
  • 通讯作者: 陈常英

Studies on Some Marine Toxins (TTX、STX) Binding to Sodium Channel

Lian Hong-Shou, Ding Xiao-Qin, Chen Chang-Ying, Li Yu-Lin, Chen Ji-Sheng, Luo Yu, Xu Xiao-Jie   

  1. Institute of Pharmaceutical Chemistry, PLA, Beijing 102205; Institute of Physical Chemistry, Peking University, Beijing 100871
  • Received:1992-07-01 Revised:1993-01-06 Published:1994-02-15
  • Contact: Chen Chang-Ying

摘要:

研究了河豚毒素(TTX)和石房蛤毒素(STX)及其衍生物的电子结构和分子构型.结果表明TTX中的胍基和半缩醛内酯环以及STX中的两个胍基均形成具有一个碳正电中心的两个高极性平面构型,三角形三个顶点的氮和氧原子分别带有大量负电荷.TTX和STX具有相似的电子结构和空间结构.对于TTX和STX及其衍生物的作用机理以及分子构型与毒性之间的关系也进行了讨论.

关键词: 海生毒素, 钠离子通道, 量子化学, 分子图形

Abstract:

Tetridotoxin(TTX)、Sexitoxin(STX) are important tool-drugs in clarifing the sodium channel structure. The parameters of electronic structure、 molecular geometry and molecular coallguration of TTX、STX. and its derivatives were studied.
It is shown that active guanidinium group and hendketal ring in TTX and two guanidininm grouop in STX form two high polar planar orthoriangle coallguration with a positive net charge carbon centers. Three apices nitrogen or oxygen atoms of triangle posses strong negative charge respectively. Molecular electrostatic potential of some active site of TTX. STX and its derivatives were calculated and electrostatic potential contour maps were obtained. The fitting of TTX and STX molecular structres made by technology of molecular graphics shows very similar electronic and stereo characteristics both in TTX and STX. The acting mechanism and relationship between the molecular configurations and the toxicities of TTX, STX. and its derivatives were discuseed.

Key words: Marine toxin, Sodium channel, Quantum chemistry, Molecular graphics