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对河豚毒素(TTX)及其五个衍生物进行了量子化学计算,根据对其电子结构及相关分析研究结果,结合其空间结构特点,讨论了它们的活性部位、作用方式及构效关系,发现胍基是最重要的的正电中心,在与受体作用时发挥接受电子的重要作用;O(17),O(18),O(15),O(21),O(19)等氧原子是供电子的主要负电部位.对TTX与石房蛤毒素(STX)进行了电子结构和空间结构比较,发现它们具有相似的电子结构特征,而且主要活性部位在空间位置上基本相互对应.这表明钠离子通道阻断剂在与受体相互作用时具有共同的结构特征和作用方式,同时也为探讨受体结构提供了有价值的信息.
Quantum chemical calculations of TTX and its five derivatives were carried out. Based on their electronic structures and correlation analysis results, their active sites, modes of action and their structure-activity relationships were discussed. Guanidine is the most important positive charge center and plays an important role in accepting electrons when acting on the acceptor. O (17), O (18), O (15), O (21) and O Atoms are the main negative sites of donors.Comparing the electronic structures and spatial structures of TTX with saxitoxin (STX), we find that they have similar electronic structure and their main active sites are basically in spatial position. It shows that sodium channel blockers have the common structural characteristics and mode of action when interacting with the receptor, and also provide valuable information for exploring the receptor structure.