中国医院用药评价与分析2025，Vol.25Issue(5)：517-523,7.DOI:10.14009/j.issn.1672-2124.2025.05.002
基于网络药理学和分子对接的骨力胶囊治疗骨关节炎作用机制研究
Mechanism of Guli Capsules in the Treatmenr of Osteoarthritis Based on Network Pharmacology and Molecular Docking
摘要
Abstract
OBJECTIVE:To probe into the mechanism of Guli capsules in the treatment of osteoarthritis based on network pharmacology and molecular docking technology.METHODS:Drug compound targets were screened by the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform and the Traditional Chinese Medicine high-throughput experiment and reference database.Disease targets of osteoarthritis were screened byusing the GeneCards database and the U.S.National Bioinformation Center.Intersection targets of potential targets and related disease targets were imported into the STRING website for protein-protein interaction analysis.The obtained data were imported into Cytoscape 3.10.1 software for analysis by Centiscapes 2.2.The representative targets were selected and R language was used for gene ontology(GO)function enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment.Drug-composition-target prediction and drug-composition-target-pathway networks were constructed with Cytoscape 3.10.1 software.Finally,the key compounds and core targets were verified by molecular docking,and the results were visualized by Pymol software.RESULTS:The main active components in Guli capsules were kaempferol,isopsoralen dihydroflavone,etc.Totally 183 common targets of Guli capsules and osteoarthritis were selected,the core targets including TNF,Akt1,TLR4,CASP3,PPARG,Bcl-2 and NF-κB.GO functional enrichment analysis involved 182 biological processes,183 cell components and 183 molecular functions.KEGG enrichment analysis showed that the treatment of osteoarthritis with Guli capsules was mainly related to 165 pathways such as human cytomegalovirus infection,Kaposi sarcoma-associated herpes virus infection and lipid and atherosclerosis.Results of molecular docking showed that the binding energy of the core target was lower and the affinity was better.CONCLUSIONS:This study verifies and predicts that the active components of Guli capsules,such as kaempferol and isopsoralen dihydroflavone,can act on multiple targets,regulate multiple pathways to achieve the treatment of osteoarthritis disease,and provide ideas for the study of mechanism and clinical application.关键词
骨关节炎/骨力胶囊/网络药理学/分子作用机制Key words
Osteoarthritis/Guli capsules/Network pharmacology/Molecular docking分类
药学引用本文复制引用
杨思昀,吴嘉瑞,王郝嘉,张景媛,张繁芹,李嘉琪,乔川琪,周纪颖,柴克燕,刘書麒..基于网络药理学和分子对接的骨力胶囊治疗骨关节炎作用机制研究[J].中国医院用药评价与分析,2025,25(5):517-523,7.基金项目
国家自然科学基金资助项目(No.82074284) （No.82074284）
北京中医药大学与企业联合项目(No.BUCM-2023-JS-FW-077) （No.BUCM-2023-JS-FW-077）
