时珍国医国药2026，Vol.37Issue(6)：1008-1016,9.DOI:10.70976/j.1008-0805.SZGYGY-2026-0602
基于分子对接与分子动力学模拟探究二陈汤抑制肥胖的机制
Exploring the mechanism of Erchen Decoction(二陈汤)in inhibiting obesity based on molecu-lar docking and molecular dynamics simulation
摘要
Abstract
Objective To explore the potential mechanism of the Chinese herbal compound Erchen Decoction(二陈汤,ECD)in treat-ing high-fat diet-induced obesity using multiple approaches.Methods The SymMap database was used to screen the common targets of ECD and obesity,and KEGG analysis was performed on these targets.The main active components of ECD were detected by UPLC-MS,and molecular docking visualization and molecular dynamics simulation of ECD components with the main proteins in the KEGG pathway were conducted.SPF male SD rats were randomly divided into control group,model group,ECD low/high-dose group.Body weight,blood lipid levels,and HE staining of adipose tissue were assessed.The protein expression levels of AMPK,phosphorylated AMPK(pAMPK),peroxisome proliferator-activated receptor gamma coactivator 1-alpha(PGC-1α),and uncoupling protein-1(UCP-1)in brown adipose tissue were detected by Western blot(WB).Results A total of 374 common targets between ECD and obesity were identi-fied.KEGG analysis indicated that these targets were primarily involved in the AMPK signaling pathway,and UPLC-MS revealed that ECD contained nobiletin,hesperidin,and other major components.Molecular docking confirmed that nobiletin exhibited stable binding with AMPK.Animal experiments showed that compared with the control group,the model group had significantly increased body weight,triglyceride levels,and total cholesterol levels(P<0.05),significantly enlarged adipose cell size,and significantly decreased protein expression levels of PGC-1α,UCP-1,and pAMPK in brown adipose tissue(P<0.05).Compared with the model group,ECD treatment significantly reduced body weight and blood lipid levels,decreased adipose cell size,and increased the protein expression levels of PGC-1α,UCP-1,and pAMPK in brown adipose tissue(P<0.05).Molecular dynamics simulations further confirmed that the nobiletin-AMPK complex binding was stable,with the binding site located in the activator pocket of AMPK.Conclusion ECD may reduce body weight and blood lipids in rats with high-fat diet(HFD)-induced obesity,and the mechanism may involve activation of the AMPK pathway in brown adipose tissue.关键词
二陈汤/肥胖/分子对接/分子动力学/腺苷酸激活蛋白激酶Key words
Erchen Decoction(二陈汤)/Obesity/Molecular docking/Molecular dynamics/AMPK分类
医药卫生引用本文复制引用
郑慜成,杨侃霖,马永杰,程亚,李润美,许洁安,徐进文..基于分子对接与分子动力学模拟探究二陈汤抑制肥胖的机制[J].时珍国医国药,2026,37(6):1008-1016,9.基金项目
国家自然科学基金(81774107) （81774107）
广州中医药大学校院联合科技创新基金项目(GZYZS2024U03) （GZYZS2024U03）
