[1]董雷刚,杨 应,黄筱珂,等.水溶液环境下Phe→Mg(Ⅱ)配合物对映异构的理论研究[J].江西师范大学学报(自然科学版),2023,(04):412-423.[doi:10.16357/j.cnki.issn1000-5862.2023.04.12]
　DONG Leigang,YANG Ying,HUANG Xiaoke,et al.The Theoretical Study on the Enantiomerism of Phe→Mg(II)Complex in Aqueous Solution[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(04):412-423.[doi:10.16357/j.cnki.issn1000-5862.2023.04.12]
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水溶液环境下Phe→Mg(Ⅱ)配合物对映异构的理论研究()
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《江西师范大学学报》（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2023年04期
页码:
412-423
栏目:
计算化学
出版日期:
2023-07-25

文章信息/Info

Title:
The Theoretical Study on the Enantiomerism of Phe→Mg(II)Complex in Aqueous Solution
文章编号:
1000-5862(2023)04-0412-12
作者:
董雷刚1; 杨 应2; 黄筱珂3; 李 鹤2; 王佐成2; 姜春旭2*; 赵丽红4*
(1.白城师范学院计算机科学学院,吉林 白城 137000; 2.白城师范学院理论计算中心,吉林 白城 137000; 3.前郭县第三中学物理组,吉林 松原 138000; 4.白城医学高等专科学校基础医学院,吉林 白城 1370000)
Author(s):
DONG Leigang1; YANG Ying2; HUANG Xiaoke3; LI He2; WANG Zuocheng2; JIANG Chunxu2*;  ZHAO Lihong4*
(1.College of Computer Science,Baicheng Normal University,Baicheng Jilin 137000,China; 2.Theoretical Computing Center,Baicheng Normal University,Baicheng Jilin 137000,China; 3.Qianguo County of Jilin Province Songyuan City, Physics Group of No.3 Middle School, Songyuan Jilin 138000, China; 4.Department of Basic Medicine,Baicheng Medical College,Baicheng Jilin 137000,China)
关键词:
苯丙氨酸;  Mg(Ⅱ);  配合物;  密度泛函理论;  溶剂效应;  对映异构;  自由能垒
Keywords:
Phe(Phenylalanine);  Mg(Ⅱ);  complex;  density functional theory;  solvent effect;  enantiomerism;  free energy barrier
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2023.04.12
文献标志码:
A
摘要:
采用密度泛函理论的M06-2X和MN15方法,结合处理溶剂效应的SMD模型方法,研究了在水溶液环境下苯丙氨酸二价镁配合物(Phe→Mg(Ⅱ))的对映异构.研究发现:Phe→Mg(Ⅱ)的对映异构可在质子以羰基O为桥、以羰基O和氨基N联合为桥和只以氨基N为桥迁移的3个反应通道上实现.计算结果表明:质子只以氨基N为桥迁移的反应通道最具优势,在只考虑水的极性作用时速度决定步骤的自由能垒为212.3 kJ·mol-1,在水的极性和水分子(簇)的共同作用下该自由能垒降至108.1～111.5 kJ·mol-1.在水溶液环境下Phe→Mg(Ⅱ)的对映异构过程比较缓慢,苯丙氨酸二价镁可短期用于生命体同补苯丙氨酸和金属镁.
Abstract:
The enantiomerism of phenylalanine and magnesium bivalent complexes(Phe→Mg(Ⅱ))in aqueous solution is studied by using the density functional theory-based M06-2X and MN15 methods combined with the SMD model method to deal with solvent effect.The study finds that the enantiomerism of Phe→Mg(Ⅱ)can be achieved in three channels in which the proton uses carbonyl O atom as bridge,the combination of carbonyl O atom and amino N atom as bridge,and merely amino N atom as bridge.The calculation shows that the channel of proton tranfers with amino group N merely as bridge has the most advantage,its free energy barriers of step-determining is 212.3 kJ·mol-1 when only the polarity effect of water be considered,the barrier can be reduced to between 108.1 and 111.5 kJ·mol-1 under the effect of water polarity and water molecule(clusters).The results show that the enantiomerism process of Phe→Mg(Ⅱ)is relatively slow in aqueous solution, phenylalanine magnesium divalent can be used to supply phenylalanine and magnesium for life simultaneously in short-term dimensions.

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相似文献/References:

[1]杨 应,黄筱珂,赵丽红*,等.水液相下Phe分子与Na+配合物对映异构的DFT研究[J].江西师范大学学报(自然科学版),2023,(02):154.[doi:10.16357/j.cnki.issn1000.5862.2023.02.06]
　YANG Ying,HUANG Xiaoke,ZHAO Lihong*,et al.The Density Functional Theory Study on Enantiomeric Isomerization of Phenylalanine with Na+ Complex in Aqueous Liquid Phase[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(04):154.[doi:10.16357/j.cnki.issn1000.5862.2023.02.06]

备注/Memo

备注/Memo:
收稿日期:2023-03-27
基金项目:吉林省自然科学基金(YDZJ202201ZYTS666,20160101308C),白城医学高等专科学校科研平台重点课题(BYKPT202207)和白城医学高等专科学校高层次人才团队建设课题(BCYZ20220408)资助项目.
作者简介:董雷刚(1982—),男,河北石家庄人,副教授,博士,主要从事智能计算研究.E-mail: Lgdong010@163.com
通信作者:姜春旭(1988—),男,吉林靖宇人,副教授,博士,主要从事计算机应用化学研究E-mail:115721119@qq.com
赵丽红(1970—),女,吉林大安人,教授,主要从事手性药物化学研究.E-mail:1035213648@qq.com
更新日期/Last Update: 2023-07-25