轨道轨道
自动停靠
活性成分
化学
计算生物学
对接(动物)
生物
药理学
生物化学
基因
医学
色谱法
质谱法
护理部
生物信息学
作者
Xiaorui Zhang,Yuanyuan Ren,Yijia Zeng,Tingna Li,Hongyang Lv,Xiaoqiu Li,Renchuan Yao,Qinwan Huang,Chao Wang
标识
DOI:10.1002/slct.202102886
摘要
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.
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