神经药理学报2025，Vol.15Issue(6)：20-27,8.DOI:10.3969/j.issn.2095-1396.2025.06.003
网络药理学与分子对接联合解析赤芍抗宫颈癌的关键靶点及信号通路机制
Network Pharmacology Combined with Molecular Docking to Elucidate the Key Targets and Signaling Pathway Mechanisms of Radix Paeoniae Rubra in Combating Cervical Cancer
摘要
Abstract
Objective:Using network pharmacology and molecular docking techniques to predict the targets of cervical cancer(CC)and investigate the role and mechanism of Radix Paeoniae Rubra in inhibiting the invasive and metastatic capabilities of CC.Methods:Firstly,the chemical components of Radix Paeoniae Rubra were retrieved through the TCMSP database and the action targets of Radix Paeoniae Rubra were predicted through the Swiss Target Prediction database.Then,the targets of cervical cancer(CC)were obtained through the Gene Cards database.The intersection targets of drugs and diseases were obtained by using Venn diagrams.After obtaining the common targets between drug targets and disease targets using a Venn diagram,the protein-protein interaction network of these targets was constructed through the STRING database.Additionally,the traditional Chinese medicine-compound-target-disease network was built and analyzed using Cytoscape software.Enrichment analysis and KEGG pathway analysis were carried out by using the DAVID database.Some key proteins were obtained as materials for molecular docking.The molecular structures of key proteins were downloaded through the Uniport and PDB databases.The docking of key proteins with small molecules was carried out by using Sailvina,and the docking results were visualized by using Pymol.Results:Twelve active ingredients and 352 targets were screened out from Radix Paeoniae Rubra.2 499 disease targets were screened out for cervical cancer.175 intersection targets were screened out by using Venn diagrams.PPI analysis determined that key targets such as EGFR,BCL2,AKT1,CASP3,STAT3,JUN,HSP90AA1,MMP9,and HIF1 were related to the inhibitory effect of Radix Paeoniae Rubra on cervical cancer.GO enrichment analysis yielded 671 entries of biological processes,179 entries of molecular functions,and 94 entries of cellular components.KEGG pathway analysis identified 151 pathways.The results of molecular docking and visualization showed that key targets such as EGFR,HSP90AA1,SOS,and KRAS had strong binding abilities.Conclusion:Network pharmacology has demonstrated multiple methods,multiple pathways and multiple active ingredients of Radix Paeoniae Rubra in the treatment of cervical cancer,revealing that Radix Paeoniae Rubra may play an important role in inhibiting the abnormal growth of vascular endothelial cells in cervical cancer through the RAS-ERK signaling pathway.关键词
网络药理学/赤芍/宫颈癌/分子对接Key words
network pharmacology/radix paeoniae rubra/cervical cancer/molecular docking分类
医药卫生引用本文复制引用
LI Tian-wen,XING Hao-kuan,LIU Xin-miao,WEI Zi-xin,LI Dai-lin,ZHAO Qiu-zhen..网络药理学与分子对接联合解析赤芍抗宫颈癌的关键靶点及信号通路机制[J].神经药理学报,2025,15(6):20-27,8.基金项目
河北省创新创业教育教学改革研究与实践项目(No.2023cxcy159) （No.2023cxcy159）
