Characterization of the bioactive compounds with efficacy against enteritis in Polygonum hydropiper L. by UHPLC‐Q‐Orbitrap HRMS combined with network pharmacological analysis. Issue 38 (11th October 2021)

• Record Type: Journal Article
• Authors: Zhang, Xiaorui; Ren, Yuanyuan; Zeng, Yijia; Li, Tingna; Lv, Hongyang; Li, Xiaoqiu; Yao, Renchuan; Huang, Qinwan; Wang, Chao
• Is Part Of: ChemistrySelect. Volume 6:Issue 38(2021)
• Page Start: 10336
• Page End: 10347
• Publication Date: 2021-10-11
• Subjects: Analytical Methods -- Biological activity -- Enteritis -- Molecular docking -- Network pharmacology -- Polygonum hydropiper L. -- UHPLC-Q-Orbitrap HRMS; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.202102886
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: Polygonum hydropiper L. (PL) is widely used in treating enteritis in China. This study interpreted the active ingredient and mechanism of PL against enteritis through UHPLC‐Q‐Orbitrap HRMS, network pharmacology and molecular docking. UHPLC‐Q‐Orbitrap HRMS of PL manifested 68 compounds. In addition, the primary candidate genes and potential active components were identified by topological analysis of the single‐component disease gene interaction network. The interaction between the active ingredient, whose drug‐likeness properties were confirmed by Lipinski's rule, and the therapeutic gene was confirmed by molecular docking analysis. AutoDock Vina in AutoDock Tools was used to conduct molecular docking between significant components and critical genes. The advantage of this experiment is that the UHPLC‐Q‐Orbitrap HRMS method increases the total chemical composition of PL. Secondly, we obtained active compounds through network pharmacology and found that PL mainly acts on multiple inflammatory pathways in the treatment of enteritis. 61 potential genes of PL for the treatment of enteritis were obtained. The genes were mainly involved in biological processes such as response to oxidative stress, inhibition of inflammatory factors and inflammatory pathways, and role in treating enteritis by participating in AR, NOS2, MMP9, MMP2, SRC, and other signaling pathways. Abstract : This study interpreted the active ingredient and mechanism of PL against enteritis through UHPLC‐Q‐Orbitrap HRMS, network pharmacology and molecular docking. 61 potential genes of PL for the treatment of enteritis were obtained. The genes were mainly involved in biological processes such as response to oxidative stress, inhibition of inflammatory factors and inflammatory pathways, and role in treating enteritis by participating in AR, NOS2, MMP9, MMP2, SRC, and other signaling pathways.