Network pharmacology and molecular docking analysis of cold-pressed rapeseed oil active components for anti-inflammatory effects

Abstract

Investigating the anti-inflammatory effects of bioactive components present in cold-pressed rapeseed oil through the use of network pharmacology and molecular docking methods. The components of cold-pressed rapeseed oil were identified by liquid chromatography-mass spectrometry. We then conducted Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis using bioinformatics databases on overlapping targets affected by active components and inflammation. Finally, molecular docking was used to predict the interactions between core components and key targets. Analysis identified 13 phenols, four steroids, and one retinoid in cold-pressed rapeseed oil, with 143 overlapping targets related to inflammation. Bioinformatics analysis revealed that 25-Hydroxycholesterol, Rosmarinic acid, 9-cis-Retinoic acid, Soyasapogenol B and α-Tocopherol in cold-pressed rapeseed oil could play a positive role in treating inflammation. They achieved this by regulating key targets (MMP9, EGFR, AKT1, ESR1, and PTGS2) involved in the peroxisome proliferator-activated receptor signaling pathway and other related pathways. The molecular docking binding energy of the core components and the key targets were less than −5.0 kcal/mol, indicating that the components and the targets can be stably bound. This result indicated that the active components found in cold-pressed rapeseed oil may exert an anti-inflammatory effect through a synergistic mechanism involving multicomponent, multitarget and multipathway interactions.