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Uncovering potential anti-neuroinflammatory components of Modified Wuziyanzong Prescription through a target-directed molecular docking fingerprint strategy
Chen, Jinfeng1; Wang, Jinlong1; Lu, Yingyuan1; Zhao, Shaoyang2; Yu, Qian2; Wang, Xuemei2; Tu, Pengfei1; Zeng, Kewu1; Jiang, Yong1
通讯作者Zeng, Kewu(1) ; Jiang, Yong(1)
关键词Anti-neuroinfiammation Modified Wuziyanzong Prescription Target-directed molecular docking fingerprint strategy Source attribution and structural classification-assisted strategy Western blotting assay
刊名JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
2018-07-15
DOI10.1016/j.jpba.2018.05.001
156页:328-339
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Chemistry, Analytical ; Pharmacology & Pharmacy
研究领域[WOS]Chemistry ; Pharmacology & Pharmacy
关键词[WOS]PERFORMANCE LIQUID-CHROMATOGRAPHY ; MASS-SPECTROMETRY ; KAPPA-B ; FLAVONOIDS ; FORMULA ; IDENTIFICATION ; PATHWAYS ; CELLS
英文摘要

Neuroinflammation is a main factor in the pathogenesis of neurodegenerative diseases, such as Alzheimer disease. Our previous studies indicated that the modified Wuziyanzong Prescription (MWP) can suppress neuroinflammatory responses via nuclear factor-kappa B (NF-kappa B) and mitogen-activated protein kinases (MAPKs) signaling pathways. However, the anti-neuroinflammatory components of MWP remain unclear. Herein, a target-directed molecular docking fingerprint (TMDF) strategy, via integrating the chemical profiling and molecular docking approaches, was developed to identify the potential anti-neuroinflammatory components of MWP. First, as many as 120 possible structures, including 49 flavonoids, 28 phenylpropionic acids, 18 amides, 10 carotenoids, eight phenylethanoid glycosides, four lignans, two iridoids, and one triterpenoid were deduced by the source attribution and structural classification-assisted strategy. Then, their geometries were docked against five major targets of the NF-kappa B and MAPKs signaling cascades, including p38-alpha, IKK beta ERK1, ERK2, and TRAF6. The docking results revealed diverse contributions of different components towards the protein targets. Collectively, prenylated flavonoids showed intensive or moderate anti-neuroinflammatory activities, while phenylpropanoids, amides, phenylethanoid glycosides, lignans, and triterpenoids exhibited moderate or weak anti-neuroinflammatory effects. The anti-neuroinflammatory activities of four retrieved prenylated flavonoids were tested by Western blotting assay, and the results mostly agreed with those predicted by the docking method. These gained information demonstrates that the established TMDF strategy could be a rapid and feasible methodology to investigate the potential active components in herbal compound prescriptions. (C) 2018 Elsevier B.V. All rights reserved.

语种英语
WOS记录号WOS:000435228400039
通讯作者邮箱zkw@bjmu.edu.cn ; yongjiang@bjmu.edu.cn
第一作者单位Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China
通讯作者单位Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China
ISSN0731-7085
引用统计
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/142190
专题北京大学药学院
北京大学药学院_天然药物学系
北京大学临床肿瘤学院_胸部肿瘤外二科
作者单位1.Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China;
2.Peking Univ, Hosp 1, Integrated Lab TCM & Western Med, Beijing 100034, Peoples R China
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GB/T 7714
Chen, Jinfeng,Wang, Jinlong,Lu, Yingyuan,et al. Uncovering potential anti-neuroinflammatory components of Modified Wuziyanzong Prescription through a target-directed molecular docking fingerprint strategy[J]. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,2018,156:328-339.
APA Chen, Jinfeng.,Wang, Jinlong.,Lu, Yingyuan.,Zhao, Shaoyang.,Yu, Qian.,...&Jiang, Yong.(2018).Uncovering potential anti-neuroinflammatory components of Modified Wuziyanzong Prescription through a target-directed molecular docking fingerprint strategy.JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,156,328-339.
MLA Chen, Jinfeng,et al."Uncovering potential anti-neuroinflammatory components of Modified Wuziyanzong Prescription through a target-directed molecular docking fingerprint strategy".JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS 156(2018):328-339.
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