Systematic investigation on the anti-rheumatoid arthritis material basis and mechanism of Juan Bi Tang. Part 1: Integrating metabolic profiles and network pharmacology

doi:10.1016/j.jpba.2021.114133

	Systematic investigation on the anti-rheumatoid arthritis material basis and mechanism of Juan Bi Tang. Part 1: Integrating metabolic profiles and network pharmacology
	Li, Jiajia 1,2,3; Li, Lei 1; Wang, Yangyang 2,3; Zhao, Yuxuan 2,3; Hu, Pei 2,3; Xu, Zhou 2,3; Liu, Fang 2,3; Liang, Qianqian 4; Tian, Xiaoting 2,3; Huang, Chenggang 2,3
刊名	JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
	2021-08-05
卷号	202 页码:11
关键词	Juanbi-Tang (JBT) Rheumatoid arthritis (RA) Metabolites Mass Network pharmacology Molecular docking
ISSN号	0731-7085
DOI	10.1016/j.jpba.2021.114133
通讯作者	Tian, Xiaoting(zhghydxt.xt@163.com) ; Huang, Chenggang(cghsimm@126.com)
英文摘要	Previously, our cooperative team confirmed the chemical composition and anti-rheumatoid arthritis (RA) efficacy of Juanbi-Tang (JBT), a clinically and historically used traditional Chinese medicine formula, in two model animals. In this study, we developed an in vivo-in silico strategy to elucidate the anti-RA material basis and mechanism of JBT. With the aid of high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (HPLC-Q-TOF), the metabolic profiles were investigated in normal and collagen-induced arthritis RA rats following oral administration of JBT. Based on the absorbed constituents in RA rats, network pharmacology was employed to predict the anti-RA mechanisms, followed by molecular docking validation. Consequently, there were 18 absorbed compounds with 6 chemical structures, which were absolutely identified by matching with standard compounds in plasma, and 17 generated metabolites involved of 7 biotransformation pathways, including glucuronidation, sulfation, hydroxylation, deglycosylation, methylation, taurine, and glycine conjugation. Moreover, RA disease affected the absorption and metabolism of the constituents in JBT, given the undetected 2 absorbed compounds and 4 metabolites in RA rats. The analysis of network pharmacology indicated that those absorbed compounds in JBT may fight against RA through the MAPK, FoxO, and Rap1 pathways. Molecular docking also validated these results. Overall, this is the first study to describe the metabolic profiles of JBT-treated healthy and RA rats, and it provides a possible anti-RA mechanism through multiple absorbed compounds and targets by network pharmacology. (c) 2021 Elsevier B.V. All rights reserved.
资助项目	National Science and Technology Major Project of the Ministry of Science and Technologyof China[2019ZX09201001-001-008] ; National Science and Technology Major Project of the Ministry of Science and Technologyof China[2019ZX09201001001-003] ; Shanghai Science and Technology Development Funds[18401931300] ; Innovated Youth Promotion Association of the Chinese Academy of Sciences[2019280] ; China Postdoctoral Science Foundation[2018M642123] ; General Project of Education Departmentof Liaoning Province[L2016023] ; Doctoral Scientific Research Fund of Department of Science & Technology of Liaoning Province[20141083]
WOS研究方向	Chemistry ; Pharmacology & Pharmacy
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000659231300018
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/297160]
专题	中国科学院上海药物研究所
通讯作者	Tian, Xiaoting; Huang, Chenggang
作者单位	1.Shenyang Univ Chem Technol, Shenyang 110142, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, 501 Haike Rd, Shanghai 201203, Peoples R China 3.Shanghai Normal Univ, Coll Life & Environm Sci, Shanghai 201203, Peoples R China 4.Shanghai Univ Tradit Chinese Med, Longhua Hosp, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Li, Jiajia,Li, Lei,Wang, Yangyang,et al. Systematic investigation on the anti-rheumatoid arthritis material basis and mechanism of Juan Bi Tang. Part 1: Integrating metabolic profiles and network pharmacology[J]. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,2021,202:11.
APA	Li, Jiajia.,Li, Lei.,Wang, Yangyang.,Zhao, Yuxuan.,Hu, Pei.,...&Huang, Chenggang.(2021).Systematic investigation on the anti-rheumatoid arthritis material basis and mechanism of Juan Bi Tang. Part 1: Integrating metabolic profiles and network pharmacology.JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,202,11.
MLA	Li, Jiajia,et al."Systematic investigation on the anti-rheumatoid arthritis material basis and mechanism of Juan Bi Tang. Part 1: Integrating metabolic profiles and network pharmacology".JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS 202(2021):11.