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．
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1994年第2期141-144,共4页
Acta Physico-Chimica Sinica
基金
国家科委基础性研究重大项目
关键词
海生毒素
钠离子通道
分子图形
Marine toxin, Sodium channel, Quantum chemistry, Molecular graphics
