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Hydrogen Bond-Induced Binding between Organofluorine and Protein via Fluorine Atoms: A Database Survey and Quantum Chemistry Calculation Study

文献类型：期刊论文

作者Han, Zijian1,2; Li, Jintian1,2; Liao, Qingyi3; Luo, Ruitong1,2; Wu, Leyun1,2; Shi, Yulong1,2; Zhou, Liping1,2; Zhang, Qian4; Erdelyi, Mate5; Zhu, Weiliang1,2,3
刊名JOURNAL OF MEDICINAL CHEMISTRY
出版日期2025-07-24
卷号68期号:14页码:14882-14894
ISSN号0022-2623
DOI10.1021/acs.jmedchem.5c01043
英文摘要Fluorination is common in drug design and may significantly enhance bioactivity, although the underlying mechanism is not elucidated. We noticed a coexisting interaction pattern, viz., FH and FO/N/S interactions between organofluorines and protein binding pockets via fluorine atoms. Through database analysis and quantum chemistry calculations, we revealed a hydrogen bond-induced fluorine bond (HBiFB), involving a pseudopocket formed by hydrogen bond donors and halogen bond acceptors. HBiFBs show interaction energies of -1.5 to -4.0 kcal/mol and consistently enhance ligand-protein interactions by similar to 1 kcal/mol. Moreover, HBiFB possesses a positively charged sigma-hole, bond critical points, intermolecular electron transfer, and intramolecular electron redistribution. These findings highlight HBiFB as a potentially generalizable noncovalent force in fluorinated drug optimization.
WOS关键词MOLECULAR-ORBITAL METHODS ; AUGMENTED BASIS-SETS ; ELEMENTS ; PRINCIPLES ; DENSITY ; CHARGE ; SITE
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[2024AI02010] ; Shanghai Municipal Education Commission Artificial Intelligence Program to Promote the Reform of Scientific Research Paradigms and Empower Discipline Advancement
WOS研究方向Pharmacology & Pharmacy
语种英语
WOS记录号WOS:001522361200001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/321069]  
专题国家级研究中心_原创新药研究全国重点实验室
通讯作者Zhu, Weiliang; Xu, Zhijian
作者单位1.Chinese Acad Sci, State Key Lab Drug Res, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
2.Univ Chinese Acad Sci, Sch Pharm, Beijing 100049, Peoples R China
3.Nanjing Univ Chinese Med, Sch Chinese Mat Med, Nanjing 210046, Peoples R China
4.East China Normal Univ, Shanghai Frontiers Sci Ctr Mol Intelligent Synth, Sch Comp Sci & Technol, Shanghai 200241, Peoples R China
5.Uppsala Univ, Dept Chem BMC, S-75123 Uppsala, Sweden
推荐引用方式
GB/T 7714		 Han, Zijian,Li, Jintian,Liao, Qingyi,et al. Hydrogen Bond-Induced Binding between Organofluorine and Protein via Fluorine Atoms: A Database Survey and Quantum Chemistry Calculation Study[J]. JOURNAL OF MEDICINAL CHEMISTRY,2025,68(14):14882-14894.
APA Han, Zijian.,Li, Jintian.,Liao, Qingyi.,Luo, Ruitong.,Wu, Leyun.,...&Xu, Zhijian.(2025).Hydrogen Bond-Induced Binding between Organofluorine and Protein via Fluorine Atoms: A Database Survey and Quantum Chemistry Calculation Study.JOURNAL OF MEDICINAL CHEMISTRY,68(14),14882-14894.
MLA Han, Zijian,et al."Hydrogen Bond-Induced Binding between Organofluorine and Protein via Fluorine Atoms: A Database Survey and Quantum Chemistry Calculation Study".JOURNAL OF MEDICINAL CHEMISTRY 68.14(2025):14882-14894.

入库方式： OAI收割

来源：上海药物研究所

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