Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study

doi:10.3390/biom11111586

KMS > iHuman研究所 > PI研究组 > Garth John Thompson组

	Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study
	Gao, Meina 1,2; Li, Hui2,3,4 ; Ye, Chenghao 5; Chen, Kaixian 1,2,3; Jiang, Hualiang1,2,3,4 ; Yu, Kunqian 2,3
	2021-11
发表期刊	BIOMOLECULES
ISSN	2218-273X
EISSN	2218-273X
卷号	11 期号:11
发表状态	已发表
DOI	10.3390/biom11111586
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.
关键词	DC-SIGN glycan epitopes carbohydrate recognition mechanism natural glycoside antagonists molecular dynamics simulations COVID-19 natural glycoside an tagonists
学科领域	药物化学
学科门类	理学::生物学 ; 医学::药学（可授医学、理学学位）
URL	查看原文
收录类别	SCIE ; SCI
语种	英语
WOS研究方向	Biochemistry & Molecular Biology
WOS类目	Biochemistry & Molecular Biology
WOS记录号	WOS:000724031000001
出版者	MDPI
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/134175
专题	iHuman研究所_PI研究组_Garth John Thompson组免疫化学研究所_特聘教授组_蒋华良组
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).
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).
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).