中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study

文献类型:期刊论文

作者Gao, Meina1,2; Li, Hui2,3,4; Ye, Chenghao5; Chen, Kaixian1,2,3; Jiang, Hualiang1,2,3,4; Yu, Kunqian2,3
刊名BIOMOLECULES
出版日期2021-11-01
卷号11期号:11页码:16
关键词DC-SIGN glycan epitopes carbohydrate recognition mechanism natural glycoside antagonists molecular dynamics simulations COVID-19
DOI10.3390/biom11111586
通讯作者Yu, Kunqian(yukunqian@simm.ac.cn)
英文摘要Glycosylation is an important post-translational modification that affects a wide variety of physiological functions. DC-SIGN (Dendritic Cell-Specific Intercellular adhesion molecule-3-Grabbing Non-integrin) is a protein expressed in antigen-presenting cells that recognizes a variety of glycan epitopes. Until now, the binding of DC-SIGN to SARS-CoV-2 Spike glycoprotein has been reported in various articles and is regarded to be a factor in systemic infection and cytokine storm. The mechanism of DC-SIGN recognition offers an alternative method for discovering new medication for COVID-19 treatment. Here, we discovered three potential pockets that hold different glycan epitopes by performing molecular dynamics simulations of previously reported oligosaccharides. The "EPN " motif, "NDD " motif, and Glu354 form the most critical pocket, which is known as the Core site. We proposed that the type of glycan epitopes, rather than the precise amino acid sequence, determines the recognition. Furthermore, we deduced that oligosaccharides could occupy an additional site, which adds to their higher affinity than monosaccharides. Based on our findings and previously described glycoforms on the SARS-CoV-2 Spike, we predicted the potential glycan epitopes for DC-SIGN. It suggested that glycan epitopes could be recognized at multiple sites, not just Asn234, Asn149 and Asn343. Subsequently, we found that Saikosaponin A and Liquiritin, two plant glycosides, were promising DC-SIGN antagonists in silico.
WOS关键词CARBOHYDRATE-RECOGNITION ; BINDING ; PROTEIN ; INFECTION ; PARAMETERS ; RECEPTOR ; MMGBSA
资助项目National Key R & D Program of China[2020YFC0841400] ; Shanghai Municipal Science and Technology Major Project ; National Natural Science Foundation of China[81773634] ; National Science and Technology Major Project of the Ministry of Science and Technology of China[2018ZX09711002] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDPB2505]
WOS研究方向Biochemistry & Molecular Biology
语种英语
WOS记录号WOS:000724031000001
出版者MDPI
源URL[http://119.78.100.183/handle/2S10ELR8/299018]  
专题新药研究国家重点实验室
通讯作者Yu, Kunqian
作者单位1.Nanjing Univ Chinese Med, Sch Chinese Mat Med, Nanjing 210023, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 200031, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai Inst Adv Immunochem Studies, Shanghai 200031, Peoples R China
5.Shantou Univ, Dept Chem, Shantou 515063, Peoples R China
推荐引用方式
GB/T 7714
Gao, Meina,Li, Hui,Ye, Chenghao,et al. Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study[J]. BIOMOLECULES,2021,11(11):16.
APA Gao, Meina,Li, Hui,Ye, Chenghao,Chen, Kaixian,Jiang, Hualiang,&Yu, Kunqian.(2021).Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study.BIOMOLECULES,11(11),16.
MLA Gao, Meina,et al."Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study".BIOMOLECULES 11.11(2021):16.

入库方式: OAI收割

来源:上海药物研究所

浏览0
下载0
收藏0
其他版本

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。