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Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study

文献类型：期刊论文

作者Wang, Guimin2; Chen, Zhaoqiang2; Xu, Zhijian2,3; Wang, Jinan2; Yang, Yang2; Cai, Tingting2; Shi, Jiye1; Zhu, Weiliang2
刊名JOURNAL OF PHYSICAL CHEMISTRY B
出版日期2016-02-04
卷号120期号:4页码:610-620
ISSN号1520-6106
DOI10.1021/acs.jpcb.5b08139
文献子类Article
英文摘要Halogen bonding is the noncovalent interaction between the positively charged a-hole of organohalogens and nucleophiles. In reality, both the organohalogen and nucleophile could be deprotonated to form anions, which may lead to the vanishing of the a-hole and possible repulsion between the two anions. However, our database survey in this study revealed that there are halogen bonding-like interactions between two anions. Quantum mechanics calculations with small model complexes composed of halobenzoates and propiolate indicated that the anion-anion halogen bonding is unstable in vacuum but attractive in solvents. Impressively, the QM optimized halogen bonding distance between the two anions is shorter than that in a neutral system, indicating a possibly stronger halogen bonding interaction, which is verified by the calculated binding energies. Furthermore, natural bond orbital and quantum theory of atoms in molecule analyses also suggested stronger anion anion halogen bonding than that of the neutral one. Energy decomposition by symmetry adapted perturbation theory revealed that the strong binding might be attributed to large induction energy. The calculations on 4 protein ligand complexes from PDB by the QM/MM method demonstrated that the anion-anion halogen bonding could contribute to the ligands' binding affinity up to similar to 3 kcal/mol. Therefore, anion-anion halogen bonding is stable and applicable in reality.
WOS关键词ADAPTED PERTURBATION-THEORY ; RATIONAL DRUG DESIGN ; HYDROGEN-BONDS ; NONCOVALENT INTERACTIONS ; AB-INITIO ; CHARGE-DENSITY ; INTERMOLECULAR INTERACTIONS ; DIELECTRIC-CONSTANT ; MECHANICAL METHOD ; SERUM-ALBUMIN
资助项目National Natural Science Foundation of China[81273435] ; National Natural Science Foundation of China[81302699] ; National High Technology Research and Development Program of China[2012AA01A305] ; China Postdoctoral Science Foundation[2014T70/111] ; State Key Laboratory of Drug Research[SIMM1501KF-07]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000369773100002
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/276151]  
专题药物发现与设计中心
中科院受体结构与功能重点实验室
新药研究国家重点实验室
通讯作者Xu, Zhijian; Shi, Jiye; Zhu, Weiliang
作者单位1.UCB Biopharma SPRL, Braine Lalleud, Belgium;
2.Chinese Acad Sci, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China;
3.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Guimin,Chen, Zhaoqiang,Xu, Zhijian,et al. Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2016,120(4):610-620.
APA Wang, Guimin.,Chen, Zhaoqiang.,Xu, Zhijian.,Wang, Jinan.,Yang, Yang.,...&Zhu, Weiliang.(2016).Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study.JOURNAL OF PHYSICAL CHEMISTRY B,120(4),610-620.
MLA Wang, Guimin,et al."Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study".JOURNAL OF PHYSICAL CHEMISTRY B 120.4(2016):610-620.

入库方式： OAI收割

来源：上海药物研究所

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