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Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids br

文献类型：期刊论文

作者Mu, Kaijie2,3; Zhu, Zhengdan1,3; Abula, Amina3; Peng, Cheng1,3; Zhu, Weiliang1,3; Xu, Zhijian1,3
刊名JOURNAL OF MEDICINAL CHEMISTRY
出版日期2022-03-24
卷号65期号:6页码:4424-4435
ISSN号0022-2623
DOI10.1021/acs.jmedchem.1c01854
通讯作者Zhu, Weiliang(wlzhu@simm.ac.cn) ; Xu, Zhijian(zjxu@simm.ac.cn)
英文摘要Because of their strong electron-rich properties, nucleic acids (NAs) can theoretically serve as halogen bond (XB)acceptors. From a PDB database survey, Kolar found that no XBs are formed between noncovalent ligands and NAs. Throughstatistical database analysis, quantum-mechanics/molecular-mechanics (QM/MM) optimizations, and energy calculations, we find that XBs formed between natural NAs and noncovalent ligands are primarily underestimated and that NAs can serve as XB acceptorsto interact with noncovalent halogen ligands. Finally, through energy calculations, natural bond orbital analysis, and noncovalentinteraction analysis, XBs are confirmed in 13 systems, among which two systems (445D and 4Q9Q) have relatively strong XBs. In addition, on the basis of energy scanning of four model systems, we explore the geometric rule for XB formation in NAs. This work will inspire researchers to utilize XBs in rational drug design targeting NAs
WOS关键词MOLECULAR-ORBITAL METHODS ; GAUSSIAN-TYPE BASIS ; NONCODING RNAS ; RECOGNITION ; METHYLATION ; REFINEMENT ; PRINCIPLES ; MICRORNAS ; BINDING
资助项目National Natural Science Foundation of China[31870717]
WOS研究方向Pharmacology & Pharmacy
语种英语
WOS记录号WOS:000790749000002
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/301041]  
专题中国科学院上海药物研究所
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.Univ Sci & Technol China, Nano Sci & Technol Inst, Suzhou 215123, Jiangsu, Peoples R China
3.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Mu, Kaijie,Zhu, Zhengdan,Abula, Amina,et al. Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids br[J]. JOURNAL OF MEDICINAL CHEMISTRY,2022,65(6):4424-4435.
APA Mu, Kaijie,Zhu, Zhengdan,Abula, Amina,Peng, Cheng,Zhu, Weiliang,&Xu, Zhijian.(2022).Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids br.JOURNAL OF MEDICINAL CHEMISTRY,65(6),4424-4435.
MLA Mu, Kaijie,et al."Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids br".JOURNAL OF MEDICINAL CHEMISTRY 65.6(2022):4424-4435.

入库方式： OAI收割

来源：上海药物研究所

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