Compositional analysis of eight edible seaweeds and potential anti-tumor mechanisms of the differential components based on UPLC-QE-MS/MS network pharmacology and molecular docking

Seaweed, as a common marine resource, contains a large number of beneficial active ingredients for the human body. However, the specific differences in active ingredients and corresponding effects among different seaweeds are not yet clear. This study selected eight common edible seaweeds and systematically characterized their metabolites using ultrahigh-performance liquid chromatography coupled with Q-Exactive MS/MS (UPLC-QE-MS/MS) metabolite fingerprinting and a total of 82 compounds were identified. The diterpene content in red algae is significantly higher than in two species of brown algae, while the triterpene content in the brown algae Sargassum henslowianum is notably higher. The content and types of phenols in seaweeds are relatively high, mainly existing in the form of phenolic acids or phenolic esters. After multivariate statistical analysis, 22 characteristic compounds were selected from these eight seaweeds. Network pharmacological analysis predicts that all flavonoid compounds, all terpenes and some phenolic compounds can be associated with a significant number of important targets include mitogen-activated protein kinase (MAPK), AKT1, (epidermal growth factor receptor) EGFR and RAF1. The Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway shows that these characteristic components can regulate cancer metabolism, protein glycosylation, AKT signaling, and rasassociated protein-1 (Rap1) signaling to unleash the potential for anti-tumor effects. The results of molecular docking and molecular dynamics simulations indicated that several active components exhibited ideal binding potential with the core tumor targets. It is found that Gelidium amansii and Sargassum henslowianum exhibited more characteristic components and connected to more pathways, making them preferable targets for seaweed resource development.