Ma Bo, Ning Jinyu, Wang Fengyun, Zheng Huiling, Han Liang
Department of Gastroenterology, The East Division of the First Affiliated Hospital of Sun Yat-sen University, Guangzhou, China.
School of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou, China.
Evid Based Complement Alternat Med. 2023 Apr 6;2023:8577485. doi: 10.1155/2023/8577485. eCollection 2023.
The aim of the study is to verify the active ingredients of peach blossom and to explore the molecular mechanisms of their therapeutic effects against constipation through network pharmacology and molecular docking analysis.
The potential active ingredients of peach blossom were identified from published literature and the BAT-TCM database, and their potential targets were predicted using the SwissTargetPrediction and PharmMapper platforms. In addition, targets related to constipation were retrieved using OMIM, DrugBank, GeneCards, TTD, and DisGeNET databases. The intersection of drug targets and disease targets was considered as the potential targets of peach blossom in the treatment of constipation. The STRING platform was used to construct a protein interaction network. Gene ontology (GO) functional analysis and KEGG pathway enrichment analysis were performed on key targets using the DAVID database. Molecular docking verification between the active ingredients of peach blossom and the targets was conducted using AutoDock software.
A total of 33 active ingredients of peach blossom and 185 corresponding targets were identified, and 88 intersection targets were obtained after Venny mapping. These 33 active ingredients (including naringenin, aromadendrin, and cordycepin) in peach blossom may play a role in the treatment of constipation by regulating signaling pathways through targets such as EGFR, VEGFA, ESR1, GSTP1, and PTGS2.
A variety of active ingredients of peach blossom regulate multiple signaling pathways by acting on targets, which reflects the characteristic of "multiple ingredients-multiple targets-multiple pathways," thereby playing a role in the treatment of constipation.
本研究旨在验证桃花的活性成分，并通过网络药理学和分子对接分析探讨其治疗便秘的分子机制。
从已发表的文献和BAT-TCM数据库中鉴定桃花的潜在活性成分，并使用SwissTargetPrediction和PharmMapper平台预测其潜在靶点。此外，使用OMIM、DrugBank、GeneCards、TTD和DisGeNET数据库检索与便秘相关的靶点。药物靶点与疾病靶点的交集被视为桃花治疗便秘的潜在靶点。使用STRING平台构建蛋白质相互作用网络。使用DAVID数据库对关键靶点进行基因本体（GO）功能分析和KEGG通路富集分析。使用AutoDock软件对桃花活性成分与靶点之间进行分子对接验证。
共鉴定出33种桃花活性成分及185个相应靶点，经Venny映射后得到88个交集靶点。桃花中的这33种活性成分（包括柚皮素、芳樟醇和虫草素）可能通过EGFR、VEGFA、ESR1、GSTP1和PTGS2等靶点调节信号通路，从而在便秘治疗中发挥作用。
桃花的多种活性成分通过作用于靶点调节多条信号通路，体现了“多成分-多靶点-多通路”的特点，从而在便秘治疗中发挥作用。
