摘要
目的 基于网络药理学及分子对接技术研究帕比司他在治疗甲状腺癌(TC)方面的可能作用机制。方法 通过PubChem数据库获得帕比司他的分子结构,通过SwissTargetPridiction和Pharmmapper数据库预测帕比司他的作用靶点;在GeneCards和OMIM数据库获取TC相关靶点;采用Venny图绘制二者交集靶点;将交集靶点导入STRING数据库,构建蛋白质-蛋白质互作网络;并用Cytoscape软件进行可视化分析;采用DAVID数据库对关键靶点进行富集分析;最后通过AutoDock 3.9.1软件对帕比司他与关键靶点进行分子对接,利用PyMOL软件可视化处理对接结果。结果 帕比司他治疗TC关键靶点涉及AKT1、HSP90AA1、EGFR、ALB、ESR1等203个;主要通路有癌症、前列腺癌、PI3K-Akt信号通路及MAPK信号通路等;分子对接结果显示帕比司他与关键靶点之间均具有较强的结合活性。结论 帕比司他治疗TC的作用机制可能与AKT1、HSP90AA1等关键靶点及癌症信号通路相关,为进一步研究提供理论依据。
Objective Based on network pharmacology and molecular docking technology,to study the possible mechanism of Panobinostat in the treatment of Thyroid Cancer(TC).Methods The molecular structure of Panobinostat was obtained by PubChem database,and the target of Panobinostat was predicted by SwissTargetPridiction and pharmmapper database.TC-related targets were obtained from GeneCards and OMIM databases;Venny diagram draws the intersection target of the two;Import the intersection into the STRING database and build the protein-protein interactive network;Visual analysis of Cytoscape software;The key targets were enriched and analyzed by DAVID database.Finally,the molecular docking of Panobinostat with key targets was carried out by AutoDock 3.9.1 software,and the docking results were visualized by PyMOL software.Results There were 203 key targets in the treatment of TC with Panobinostat,including AKT1,HSP90AA1,EGFR,ALB and ESR1.The main pathways are cancer,prostate cancer,PI3K-Akt signal pathway and MAPK signal pathway.The results of molecular docking show that both Panobinostat and key targets have strong binding activity.Conclusion Through these results,it is preliminarily understood that the mechanism of Panobinostat in treating TC may be related to AKT1,HSP90AA1 and other key targets and cancer signal pathways,thus providing theoretical basis for further research.
作者
崔静
薛迪
李洋
樊丽
周建文
CUI Jing;XUE Di;LI Yang;FAN Li;ZHOU Jiangwen(Medical Science Research Institute,Qiqihar Medical University,Qiqihar,Heilongjiang 161000)
出处
《智慧健康》
2025年第13期1-4,8,共5页
Smart Healthcare
基金
齐齐哈尔市科技计划联合引导项目(LSFGG-2024113)
黑龙江省省属高等学校基本科研业务费科研项目(2021-KYYWF-0362)
黑龙江省省属高等学校基本科研业务费科研项目(2023-KYYWF-0856)。
关键词
帕比司他
网络药理学
甲状腺癌
分子对接
Panobinostat
Network pharmacology
Thyroid cancer
Molecular docking
作者简介
崔静(1995-),女,汉族,黑龙江双鸭山人,硕士,助理实验师,研究方向:甲状腺癌的分子靶向治疗。;通信作者:周建文(1988-),男,汉族,黑龙江齐齐哈尔人,硕士,实验师,研究方向:肿瘤的中医药治疗研究。
