Ginkgo nuts have been traditionally consumed as food and medicine throughout the world. However, people usually only use the kernel of ginkgo nuts as food source and the Ginkgo biloba endopleura (GBE) is discarded as agro-industrial waste. In this study, widely target metabonomics were used to systematically conduct qualitative and quantitative analysis on the phytochemical profiles of GBE based on metware database (MWDB) and multiple reaction monitoring (MRM) model for the first time. Besides, network pharmacology and molecular docking were used to explore the potential anti-lung cancer medicinal ingredients of GBE. As a result, 300 ingredients involved in 12 classes were identified, among them, flavonoids (22.69%) and lipids (20.54%) are the main compounds. Ginkgetin (6.2%) and linoleic acid (7.2%) are the representative nutrient ingredients in total flavonoids and lipids, respectively. Moreover, GBE also contains several amino acids (8.8%) such as L-Leucine, L-Phenylalanine and L-Tyrosine, etc. Network pharmacology and molecular docking results showed that 7 potential anti-lung cancer bioactive ingredients such as quercetin, 5,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone, arteanoflavone, naringenin chalcone, 13(S)-HODE, 7 S,8S-DiHODE and 12,13-DHOME were identified. Our results showed that G. biloba endopleura is a potential source of flavonoids, lipids and anti-lung cancer compounds, it will provide scientific insight for the development of G. biloba endopleura as functional resource instead of agroindustrial waste.
