摘要
采用密度泛函理论(DFT)的M06和MN15方法,结合极化连续介质的SMD模型方法,研究了水液相下α-丙氨酸(α-Ala)二价镍(α-Ala·Ni^(2+))配合物的对映异构化机制。反应通道研究发现:α-Ala·Ni^(2+)可以在以羰基O、氨基N和Ni作H质子迁移桥梁的3个通道实现。势能面计算表明:以氨基N作质子迁移桥梁的反应通道最具优势,反应的决速步能垒是92.6 kJ/mol。结果表明:水液相下α-Ala·Ni^(2+)会缓慢地消旋,因此只能短期且少量地用于生命体同补α-丙氨酸和二价镍。
We have studied the enantiomerization mechanism ofα-alanine nickelous complex(α-Ala·Ni^(2+))in water-liquid environment using the methods of M06 and MN15 based on the density functional theory(DFT)combining with polarized continuum of SMD model.It is identified thatα-Ala·Ni^(2+)could be realized when hydrogen proton is transferred using the carbonyl oxygen,the amino nitrogen or Ni as a bridge in three pathways respectively.The calculations of potential energy surface show that the pathway that hydrogen proton is transferred using the amino nitrogen as a bridge is the most advantageous.The energy barrier of the reaction rate-determining steps is 92.6 kJ/mol.The results show thatα-Ala·Ni^(2+)can be racemized slowly in water-liquid environment,and then it can only be used for a short time and in small amounts in living bodies to supplementα-alanine and Ni^(2+)simultaneously.
作者
高峰
徐亚华
孙永欣
杨清荟
张雪娇
佟华
王佐成
GAO Feng;XU Yahua;SUN Yongxin;YANG Qinghui;ZHANG Xuejiao;TONG Hua;WANG Zuocheng(College of Physics,Baicheng Normal University,Baicheng 137000,Jilin,China;Department of Cardiology,Baicheng Central Hospital,Baicheng 137000,Jilin,China;Network Center,Baicheng Normal University,Baicheng 137000,Jilin,China)
出处
《武汉大学学报（理学版）》
CAS
CSCD
北大核心
2022年第6期655-664,共10页
Journal of Wuhan University:Natural Science Edition
基金
吉林省教育厅科学研究规划项目(JJKH20210010KJ)
吉林省科技发展计划自然科学基金(20130101131JC)
作者简介
高峰,男,副教授,博士,现从事原子与分子物理学研究,E-mail:gaof317@163.com;通信联系人:佟华,E-mail:164912372@qq.com;通信联系人:王佐成,wangzc188@163.com.
