中山大学学报（自然科学版）（中英文）2025，Vol.64Issue(6)：53-61,9.DOI:10.13471/j.cnki.acta.snus.ZR20250093
生理环境下双α-丙氨酸螯合钾清除羟自由基的反应机理
Reaction mechanism of potassium chelated by two α-alanine molecules for scavenging hydroxyl radicals under physiological conditions
摘要
Abstract
The reaction mechanism of potassium chelated by two α-alanine molecules(α-Ala2→K+)with hydroxyl radicals(OH)under physiological conditions(aqueous phase,310.15 K,1.013×105 Pa)was investigated using the M06-2X and MN15 density functional methods together with the SMD solvation model.Three reaction pathways were identified between α-Ala2→K+and OH:Hydrogen abstraction by OH,OH addition to unsaturated carbon atoms,and single-electron transfer(SET)from α-Ala2→K+to OH.Free energy calculations along the potential energy surfaces revealed that the energy barriers for hydrogen abstraction ranged from 14.0 to 56.1 kJ/mol and were all significantly exothermic.The energy barriers for OH addition ranged from 88.3 to 92.6 kJ/mol,also being exothermic.By contrast,the SET pathway from α-Ala2→K+to OH exhibited a prohibitively high barrier of 795.9 kJ/mol.These results suggest that α-Ala2→K+can effectively scavenge hydroxyl radicals through hydrogen abstraction and addition reactions under physiological conditions.关键词
双α-丙氨酸螯合钾/羟基自由基/密度泛函理论/自洽反应场理论/过渡态/单电子转移/自由能垒Key words
potassium chelated by two α-alanine molecules/hydroxyl radical/density functional theory/self-consistent reaction field model/transition state/single electron transfer/free energy barrier分类
化学化工引用本文复制引用
杨静,张雪娇,孙冠军,赵红迪,吴静,赵宇,姜春旭,王佐成..生理环境下双α-丙氨酸螯合钾清除羟自由基的反应机理[J].中山大学学报（自然科学版）（中英文）,2025,64(6):53-61,9.基金项目
吉林省自然科学基金(YDZJ202401628ZYTS) （YDZJ202401628ZYTS）
吉林省教育厅科研重点项目(JJKH20240033KJ) （JJKH20240033KJ）
海南省海南科技职业大学校级科研项目(HKKY2024-02) （HKKY2024-02）
