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Impact of Halogen Bonds on Protein-Peptide Binding and Protein Structural Stability Revealed by Computational Approaches

文献类型：期刊论文

作者Li, Jintian1,2; Zhou, Liping1,2; Han, Zijian1,2; Wu, Leyun1,2; Zhang, Jianfang2; Zhu, Weiliang1,2; Xu, Zhijian1,2
刊名JOURNAL OF MEDICINAL CHEMISTRY
出版日期2024-03-19
页码11
ISSN号0022-2623
DOI10.1021/acs.jmedchem.3c02359
通讯作者Zhu, Weiliang(wlzhu@simm.ac.cn) ; Xu, Zhijian(zjxu@simm.ac.cn)
英文摘要Halogen bonds (XBs) are essential noncovalent interactions in molecular recognition and drug design. Current studies on XBs in drug design mainly focus on the interactions between halogenated ligands and target proteins, lacking a systematic study of naturally existing and artificially prepared halogenated residue XBs (hr_XBs) and their characteristics. Here, we conducted a computational study on the potential hr_XBs in proteins/peptides using database searching, quantum mechanics calculations, and molecular dynamics simulations. XBs at the protein-peptide interaction interfaces are found to enhance their binding affinity. Additionally, the formation of intramolecular XBs (intra_XBs) within proteins may significantly contribute to the structural stability of structurally flexible proteins while having a minor impact on proteins with inherently high structural rigidity. Impressively, introducing halogens without the formation of intra_XBs may lead to a decrease in the protein structural stability. This study enriches our understanding of the roles and effects of halogenated residue XBs in biological systems.
WOS关键词MOLECULAR-DYNAMICS ; CHEMISTRY ; DISCOVERY ; ELEMENTS ; TOOL ; SET
资助项目National Natural Science Foundation of China[82322067] ; National Natural Science Foundation of China[82273851] ; National Natural Science Foundation of China[2022YFA1004304] ; National Key Research and Development Program of China
WOS研究方向Pharmacology & Pharmacy
语种英语
WOS记录号WOS:001187632200001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/310400]  
专题新药研究国家重点实验室
通讯作者Zhu, Weiliang; Xu, Zhijian
作者单位1.Univ Chinese Acad Sci, Sch Pharm, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Li, Jintian,Zhou, Liping,Han, Zijian,et al. Impact of Halogen Bonds on Protein-Peptide Binding and Protein Structural Stability Revealed by Computational Approaches[J]. JOURNAL OF MEDICINAL CHEMISTRY,2024:11.
APA Li, Jintian.,Zhou, Liping.,Han, Zijian.,Wu, Leyun.,Zhang, Jianfang.,...&Xu, Zhijian.(2024).Impact of Halogen Bonds on Protein-Peptide Binding and Protein Structural Stability Revealed by Computational Approaches.JOURNAL OF MEDICINAL CHEMISTRY,11.
MLA Li, Jintian,et al."Impact of Halogen Bonds on Protein-Peptide Binding and Protein Structural Stability Revealed by Computational Approaches".JOURNAL OF MEDICINAL CHEMISTRY (2024):11.

入库方式： OAI收割

来源：上海药物研究所

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