基于分子对接、网络药理学探讨姜黄素抗慢性粒细胞白血病的潜在机制。利用 PubChem 数据库和SwissTargetPrediction数据库得到姜黄素的潜在作用靶点，从DisGeNET和GeneCards数据库检索慢性粒细胞白血病相关靶点，获取姜黄素潜在作用靶点和慢性粒细胞白血病靶点的交集基因。使用STRING蛋白数据库和CetiScaPe2。2 插件得到交集靶点 PPI 互作网络和潜在的关键靶点，使用 David 数据库进行基于 GO 及KEGG的富集分析。最后对姜黄素和核心靶蛋白进行分子对接并对结果可视化分析。姜黄素潜在作用靶点和疾病靶点的交集基因有 43 个。PPI 分析得到的核心靶点为 STAT3、EGFR、BCL2、AKT1、PTGS2、MMP9、TNF、EP300。GO分析和KEGG分析结果主要指向蛋白质磷酸化、炎症反应、细胞凋亡调控等生物学功能，参与的信号主要包括PI3K-Akt通路、HIF-1、JAK-STAT通路等。分子对接提示，姜黄素与核心靶点(PTGS2、EGFR、BCL2、MMP9、STAT3、AKT1、TNF、EP300)之间结合稳定。结果表明，姜黄素抗慢性粒细胞白血病作用机制具有多靶点、多通路发挥作用的特点，这为该药物进一步的研究和临床应用提供了依据。
Research on Potential Mechanism of Curcumin Against Chronic Myelocytic Leukemia Based on Network Pharmacology and Bioinformatics Analysis
The underlying mechanism of curcumin against chronic myeloid leukemia(CML)was ex-plored through network pharmacology and molecular docking.The canonical SMILES structure of curcumin was obtained from the PubChem database,and its potential target proteins were predicted using the SwissTargetPrediction platform.The DisGeNET and GeneCards databases were used to screen for CML-related targets,and intersection targets were obtain by two target sets.The interac-tion network of intersection sets was established and analyzed by The STRING platform,and the Ce-tiScaPe2.2 plugin was applied to get the potential core targets.Then functional enrichment analysis based on GO and KEGG was conducted using the DAVID database.Finally,molecular docking and visualization between curcumin and core target proteins were carried out by the Autodock software and Pymol software.A total of 43 intersected targets of curcumin for CML were screened,and STAT3,EGFR,BCL2,AKT1,PTGS2,MMP9,TNF and EP300 were regarded as the core targets.GO and KEGG analyses unraveled that the main biological functions involved were protein phospho-rylation,inflammation,apoptosis regulation,and the main signaling pathways were PI3K-Akt,HIF-1 and AK-STAT pathway.Molecular docking suggested stable binding between curcumin and core targets(PTGS2,EGFR,BCL2,MMP9,STAT3,AKT1,TNF,EP300).Curcumin's anti-cancer mechanism in CML has the characteristics of multiple targets and multiple pathways,providing a ba-sis for further pharmaceutical research and development.
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