药食同源杂志2025，Vol.1Issue(1)：58-67,10.
芦笋活性成分治疗结直肠癌的网络药理学与分子动力学模拟研究
Active ingredients of asparagus against colorectal cancer:an integrated study based on network pharmacology and molecular dynamics simulation
摘要
Abstract
Objective To investigate the material basis and potential molecular mechanisms of active components from asparagus against colorectal cancer(CRC),and to provide evidence for their clinical applications.Methods The main active components of asparagus were screened through CNKI,PubMed,and TCMSP databases,and their potential targets were predicted using databases such as Swiss Target Prediction.A protein-protein interaction(PPI)network was constructed and topological analysis was performed to identify core targets,followed by GO and KEGG enrichment analyses for investigation of potential mechanisms of action.Molecular docking was performed using AutoDock software to evaluate the binding affinity between the active components and the core targets,and molecular dynamics simulation was used to verify the stability of binding.Results Ten active components of asparagus were screened,and 490 potential targets were predicted,PPI network and core target analysis showed that AKT1,ESR1,HSP90AA1,and SRC were key regulatory targets.GO and KEGG enrichment analysis showed that these targets were mainly enriched in signaling pathways closely related to tumorigenesis and development,such as phosphoinositide 3-kinase(PI3K)/protein kinase B(AKT)and mitogen-activated protein kinase(MAPK).Molecular docking results showed that quercetin,rutin,diosmetin,kaempferol,apigenin,and other components had a favorable binding activity with the core targets,among which rutin had the highest binding affinity with AKT1.Molecular dynamics simulation further confirmed the stable binding between asparagus active components and AKT1.Conclusion This study systematically elucidated the molecular mechanism of asparagus in exerting its anti-tumor effect by regulating CRC-related core targets and signaling pathways,providing a scientific basis for the application of asparagus in CRC treatment.关键词
芦笋/结直肠癌/肿瘤/芦丁/网络药理学/分子对接/分子动力学模拟Key words
asparagus/colorectal cancer/tumor/rutin/network pharmacology/molecular docking/molecular dynamics simulation分类
医药卫生引用本文复制引用
陈园,李涛,杜利新,王文宇,魏起东,邹龙..芦笋活性成分治疗结直肠癌的网络药理学与分子动力学模拟研究[J].药食同源杂志,2025,1(1):58-67,10.基金项目
湖南省研究生科研创新课题(CX20230830). （CX20230830）
