Metabolite Profiling of Colvillea racemosa via UPLC-ESI-QTOF-MS Analysis in Correlation to the In Vitro Antioxidant and Cytotoxic Potential against A549 Non-Small Cell Lung Cancer Cell Line Fernández Ochoa, Álvaro Younis, Inas Y. Arafa, Reem K. Cádiz Gurrea, María de la Luz Leyva Jiménez, Francisco Javier Segura Carretero, Antonio Mohsen, Engy Saber, Fatema R. Colvillea Fabaceae Metabolite profiling In this study, flower and leaf extracts of Colvillea racemosa were considered a source of bioactive compounds. In this context, the objective of the study focused on investigating the anticancer potential as well as the phytochemical composition of both extracts. The extracts were analyzed by UPLC-ESI-QTOF-MS, and the bioactivity was tested using in vitro antioxidant assays (FRAP, DPPH, and ABTS) in addition to cytotoxic assays on non-small cell lung cancer cell line (A549). Our results clearly indicated the potent radical scavenging capacity of both extracts. Importantly, the flower extract exhibited a greater antioxidant capacity than the leaf extract. In terms of cytotoxic activity, leaf and flower extracts significantly inhibited cell viability with IC50 values of 17.0 and 17.2 μg/mL, respectively. The phytochemical characterization enabled the putative annotation of 42 metabolites, such as saccharides, phenolic acids, flavonoids, amino acids, and fatty acids. Among them, the flavonoid C-glycosides stand out due to their high relative abundance and previous reports on their anticancer bioactivity. For a better understanding of the bioactive mechanisms, four flavonoids (vitexin, kaempferol-3-O-rutinoside, luteolin, and isoorientin) were selected for molecular docking on hallmark protein targets in lung cancer as represented by γ-PI3K, EGFR, and CDK2 through in-silico studies. In these models, kaempferol-3-O-rutinoside and vitexin had the highest binding scores on γ-PI3K and CDK2, followed by isoorientin, so they could be highly responsible for the bioactive properties of C. racemosa extracts. 2024-06-10T09:35:23Z 2024-06-10T09:35:23Z 2024-03-28 journal article Fernández-Ochoa, Á.; Younis, I.Y.; Arafa, R.K.; Cádiz-Gurrea, M.d.l.L.; Leyva-Jiménez, F.J.; Segura Carretero, A.; Mohsen, E.; Saber, F.R. Metabolite Profiling of Colvillea racemosa via UPLC-ESI-QTOF-MS Analysis in Correlation to the In Vitro Antioxidant and Cytotoxic Potential against A549 Non-Small Cell Lung Cancer Cell Line. Plants 2024, 13, 976. https://doi.org/10.3390/plants13070976 https://hdl.handle.net/10481/92449 10.3390/plants13070976 eng info:eu-repo/grantAgreement/EC/NextGenerationEU/RYC2021-032119-I http://creativecommons.org/licenses/by/4.0/ open access Atribución 4.0 Internacional MDPI