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Investigating the anti-atherosclerotic mechanisms of Panax notoginseng saponins through integrated cell experiments, online preparative high-performance liquid chromatography, network pharmacology, molecular docking, and molecular dynamics simulations.

Weiye Zhang,Yunxiang Zhou,Yi Cui,Yiran Sun,Yifan Jiang,Jinshan Liu,Bangyu Gong,Yuzhen Wu,Shengfu Li,L. Zhuang,Cong Wei,Junjie Zhang

Published 2025 in Biochemical and Biophysical Research Communications - BBRC

ABSTRACT

Atherosclerosis (AS) is a chronic, progressive vascular disease that constitutes the pathological basis of numerous cardiovascular and cerebrovascular disorders, posing a serious threat to human health. Although Panax notoginseng saponins (PNS) exhibit anti-atherosclerotic effects, their mechanisms of action remain incompletely elucidated. Here, we first validated the anti-AS effects of PNS using cell-based assays and then employed on-line preparative high-performance liquid chromatography to isolate and quantitatively analyze its major saponins. Building on these results, we explored potential mechanisms at a systems level by integrating network pharmacology, molecular docking, and molecular dynamics simulations. In vitro, PNS effectively inhibited ox-LDL-induced foam cell formation in RAW264.7 macrophages. Systematic preparation and quantitative analysis identified 14 major saponins in PNS, with a total content of 98.36 ± 0.19 %. Network pharmacology suggested that these saponins may exert anti-AS effects by targeting key molecules, including AKT1, IL-6, TNF, IL-1β, P53, TLR4, and EGFR, thereby modulating signaling pathways such as PI3K-AKT, MAPK, NF-κB, TGF-β, and P53, which was further supported by molecular docking and molecular dynamics simulations. Notably, these bioinformatic predictions require additional experimental validation using methods such as q-PCR and Western blotting. Overall, this study delineates the potential anti-AS mechanisms of PNS at a systems level and provides a theoretical foundation for further in-depth investigation.

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