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Mechanistic Topology of Notopterygium incisum Essential Oil against Rheumatoid Arthritis: Machine Learning-Guided
Yuan-Hang Chen1, Xue Xia1, Ting-Ting Hu1
1College of Veterinary Medicine, Sichuan Agricultural University, Chengdu, 611130, China.
Objective:
To elucidate the anti-rheumatoid arthritis (RA) mechanisms of Notopterygium incisum essential oil (NIEO) using an integrated strategy combining chemical profiling, network pharmacology, multi-omics data mining, and advanced machine learning, while developing an optimized nanoemulsion (NE) delivery system to enhance its therapeutic applicability.
Methods:
Gas chromatography-mass spectrometry was employed for chemical profiling of NIEO. Multi-omics integration and machine learning models were used to identify core therapeutic targets, with diagnostic potential assessed via receiver operating characteristic analysis. Computational modeling, including molecular docking and dynamics simulations, provided structural insights into NIEO components interacting with targets. An optimized NIEO-NE was developed and characterized for physicochemical properties [mean diameter, polydispersity index (PDI), encapsulation efficiency]. In vitro assays evaluated NIEO-NE effects on lipopolysaccharide-induced Caspase-1 (CASP1) expression, reactive oxygen species (ROS) production, and pro-inflammatory mediators including interleukin (IL)-6, tumor necrosis factor (TNF)-α, IL-1β, nitric oxide (NO) in RAW264.7 macrophages.
Results:
GC-MS identified a-terpineol as the predominant constituent among 17 primary volatile compounds in NIEO. CASP1 was identified as the core target, with an area under curve of 0.985 for RA diagnosis. Molecular docking and dynamics revealed strong interactions between key NIEO components and CASP1's active site. The optimized NIEO-NE exhibited a mean diameter of 82.3 nm, PDI of 0.12, and encapsulation efficiency of 94.8%. In vitro, NIEO-NE significantly suppressed LPS-induced CASP1 expression, ROS production, and release of IL-6, TNF-α, IL-1β, and NO (P<0.01).
Conclusions:
NIEO exerts anti-RA effects by downregulating CASP1 and modulating the inflammasome pathway, validated through multi-omics and functional assays. The NE formulation overcomes bioavailability limitations, providing a framework for natural product-based drug discovery and positioning NIEO as a promising therapeutic candidate for RA.
