In vitro and in silico evaluation of flavonoids from Erythrina crista-galli with cytotoxic potential against MCF-7 breast cancer cell

Abstract

Abstract Naturally occurring flavonoids have garnered significant interest as potential anticancer agents owing to their structural diversity and ability to modulate multiple molecular targets. This study aimed to investigate the cytotoxic potential of flavonoids isolated from Erythrina crista-galli in MCF-7 breast cancer cells using in vitro and in silico analyses. Three flavonoids were isolated from the twigs of E. crista-galli using multiple column chromatography. Cytotoxic activity was evaluated against the MCF-7 breast cancer cell line using the MTT assay, whereas the in silico study was evaluated using molecular docking and molecular dynamics against the epidermal growth factor receptor (EGFR). Three flavonoids, naringenin (1), daidzein (2), and isoliquiritigenin (3), were isolated from the ethanol extract of E. crista-galli twigs. Their structures were confirmed using multiple spectroscopic methods. In vitro cytotoxicity testing against MCF-7 breast cancer cells showed that naringenin (1) and isoliquiritigenin (3) exhibited moderate activity, with IC 50 values of 105.60 and 84.21 µg/mL, respectively, whereas daidzein (2) displayed weak activity, with IC 50 of 239.77 µg/mL. Network pharmacology analysis identified multiple targets of isoliquiritigenin related to breast cancer, with epidermal growth factor receptor (EGFR) as one of the key hub. Molecular docking indicated a stronger binding affinity of isoliquiritigenin compared to ATP, while molecular dynamics simulations confirmed the stability of the EGFR–isoliquiritigenin complex with binding free energy estimated at − 30.002 ± 3.879 kcal/mol. Collectively, these results highlight isoliquiritigenin as a promising EGFR-targeted cytotoxic compound and E. crista-galli as a valuable source of bioactive flavonoids for anticancer drug development, while emphasizing the need for further in vivo validation and toxicity assessment.