关键词: 网络药理学, 分子对接, 紫花苜蓿, 降脂活性

Abstract:

In this study, a combination of network pharmacology, molecular docking, and lipid-lowering activity experiments was used to screen for the bioactive chemical components in Medicago sativa L. that contribute to its lipid-lowering effects. A comprehensive M. sativa compound library was constructed, and a "compound-target" network topology map was created to hypothesize the key active compounds and core target proteins exhibiting lipid-lowering activity. GO and KEGG analyses were performed using DAVID and other analytical tools to predict the biological functions and key signaling pathways associated with these active compounds. The analysis showed that the active components of M. sativa exhibited multi-component and multi-target synergistic effects. Oil red O staining and triglyceride (TG) assays were employed, combined with predictive results, to assess the lipid-lowering activity of key compounds in HepG2 cells. The findings from network pharmacology and molecular docking suggested that medicagenic acid 3,28-di(O-glucopyranoside), (3S)-7,2′,5′-Trihydroxy-8,4′-dimethoxy-isoflavane-7-O-β-D-glucoside, and arctigenin exhibited superior binding affinity with the aldo-keto reductase family 1 member B. The oil red O staining and triglyceride (TG) validation experiments confirmed that these compounds significantly reduced intracellular lipid accumulation and TG content levels, with medicagenic acid 3,28-di(O-glucopyranoside) exhibiting the most pronounced effect. This study provides a valuable reference for understanding the lipid-lowering chemical constituents of M. sativa.

Key words: network pharmacology, molecular docking, Medicago sativa L., lipid-lowering activity