摘要
采用密度泛函理论的M06-2X和MN15方法,结合自洽反应场理论的SMD模型,研究了水液相下OH自由基与两性Lys分子的反应机理。研究发现:水液相下·OH抽取Lys分子不同位置的H原子、·OH加成到羧基C和电子从Lys分子向·OH转移3个途径均可诱导Lys分子损伤。势能面计算表明:·OH抽取不同位置的H原子的自由能垒在29.1至46.5 kJ·mol^(-1)之间,·OH加成到羧基C是无势垒过程,电子从Lys分子向·OH转移的自由能垒是42.2 kJ·mol^(-1)。结果表明,水液相下OH自由基可导致Lys分子损伤,Lys具有清除OH自由基的能力。
M06-2X and MN15 methods of density functional theory and SMD model method of self consistent reaction field theory are used to study the reaction mechanism of hydroxyl free radical with amphoteric Lys molecule in water-liquid phase environment.The study found that under water-liquid phase environment,·OH extracts H atoms from different positions of Lys molecule,·OH adds to carboxyl C and electrons transfer to·OH from Lys molecule,all of which could induce Lys molecular damage.The potential energy surface shows that the energy barrier of·OH extracting H atoms from different positions is between 29.1kJ·mol^(-1)and 46.5kJ·mol^(-1).There is no potential barrier on the pathway of·OH adding to carboxyl C,and the energy barrier of electrons transferring to·OH from Lys molecule is 42.2kJ·mol^(-1).The results show that hydroxyl free radical can cause Lys molecular damage in water-liquid phase environment,Lys molecule has the ability to clear hydroxyl free radical.
作者
李斌
黄筱珂
李双鹤
王佐成
于艳华
刘芳
LI Bin;HUANG Xiaoke;LI Shuanghe;WANG Zuocheng;YU Yanhua;LIU Fang(Theoretical Computing Center,Baicheng Normal University,Baicheng Jilin 137000,China;College of Communication,Baicheng Normal University,Baicheng Jilin 137000,China;Qianguo County of Jilin Province,Physics Group of No.3 Middle School,Songyuan Jilin 138000,China;College of Pharmacy,Baicheng Medical College,Baicheng Jilin 137000,China)
出处
《复旦学报（自然科学版）》
CAS
CSCD
北大核心
2023年第2期263-272,共10页
Journal of Fudan University：Natural Science
基金
吉林省大学生创新研究项目(S202210206055)
吉林省白城市科研规划项目(JBKX20220019)
吉林省科技厅自然科学基金(20160101308JC)。
关键词
赖氨酸
羟基自由基
密度泛函理论
过渡态
电子转移
能垒
损伤
Lys(lysine)
hydroxyl free radical
density functional theory
transition state
electron transfer
energy barrier
damage
