河鲀毒素药理活性和热性质密度泛函研究

Density Functional Theory Study on Pharmacological Activity and Thermodynamic Stability of Tetrodotoxin

采用密度泛函理论的B3LYP方法在6-311+G(d,p)基组上,对河豚毒素(TXX)进行了理论计算,得到了它的分子构型、热力学函数、偶极矩、脂水分配系数、红外光谱、核磁共振光谱、福井函数和前线轨道等信息,并对分子的IR谱和1HNMR谱进行了指认。模拟结果表明,TTX为一热力学非常稳定的弱极性且疏水性分子;福井函数和前线轨道计算表明,胍基N和H原子很可能是其发挥药理活性的亲电和亲核反应中心。

With density functional theory （DFT） of B3LYP method in the level of 6-31 1＋G（d,p） basis set,tetrodotoxin （TXX） was theoretically calculated, its information was got, such as gas phase molecular structure, thermodynamic functions, dipole moment, lipid-water partition coefficient, infrared spectroscopy, nuclear magnetic resonance spectroscopy, Fukui functions, frontier orbital and so on. And IR spectra and IHNMR spectra of molecules were assigned. The results show that tetrodotoxin molecule has thermodynamic stability, hydrophobicity and weak polarity; Fukui functions and the frontier orbital calculations show that guanidine N and H atoms are likely to be reactive electrophilic and nucleophilic center.