Abstract:

This study jointed network pharmacology and molecular docking based on LC-MS/MS to explore the mechanism of strawberry leaf constituents exerting antioxidant effects. A total of 985 compounds were detected in the whole constituents of strawberry leaves by LC-MS/MS using fresh strawberry leaves as test material. Based on the relative content （mass ratio in the whole strawberry leaf constituents） of more than 1% and DL≥0.18, five active ingredients of strawberry leaves are screened out, which are sucrose, trehalose, catechin, procyanidin B1, and scutellarin, respectively. A total of 87 targets of the active ingredients are predicted by Swiss Target Prediction database, and no target is predicted for catechins. A total of 13 711 targets related to oxidative stress are screened by Genecards, OMIM, and TTD databases, and a total of 83 potential antioxidant targets are obtained by taking the intersection to obtain the strawberry leaf active ingredients. Combined with the STRING database, we constructed the protein interaction network of strawberry leaf active ingredient-antioxidant potential targets, and took the targets with the top 30 degree values as the core targets of strawberry leaf antioxidant, and carried out the GO and KEGG enrichment analysis on the core targets, which mainly obtained the entries of protein tyrosine kinase activity and the activity of nitric oxide synthase regulator. The KEGG pathway was also analyzed. KEGG pathway enrichment analysis mainly obtains MAPK, Rap1, PI3K-Akt, Ras, lipid and atherosclerosis pathways. The pathways were analysed by Cytoscape 3.9.1 software to construct the “active ingredient-antioxidant core target-pathway” network of strawberry leaves and carry out molecular docking validation. The results show that procyanidin B1, sucrose, scutellarin, and trehalose have a more stable binding ability with SRC, TNF, and EGFR. In conclusion, the active ingredients of procyanidin B1, sucrose, scutellarin, and trehalose in strawberry leaves may regulate MAPK, Rap1, PI3K-Akt, Ras, lipids and atherosclerosis through SRC, TNF and EGFR to achieve antioxidant efficacy, which provides a theoretical basis for the development and utilisation of strawberry leaves.

Key words: strawberry leaf, LC-MS/MS, cyberpharmacology, molecular docking, antioxidant