Exploration of the bioactive compounds and potential mechanisms of fingerroot (Boesenbergia rotunda) as an anti-breast cancer by bioinformatics

This research explored the active compounds in Boesenbergia rotunda and predicted its anti-breast cancer mechanism. The Boesenbergia rotunda rhizome was extracted using microwave-assisted extraction (MAE) with ethanol solvent, and the active compound was identified using liquid chromatography–high-resolution mass spectrometry (LC-HRMS). Drug-likeness, bioactivity, and membrane permeability were used to select active compounds with high potential for anti-breast cancer effects. Molecular docking and dynamic simulations were performed to study the interactions between active compounds and target proteins. The ethanol extract contained various active compounds, predominantly flavonoids, with pinostrobin being the most abundant (24.061%). Six compounds (chrysin, pinostrobin, pinocembrin, formononetin, desmethoxyyangonin, and zearalenone) showed the highest potential as anti-breast cancer agents, targeting proliferation-related and angiogenesis-associated proteins (CDK1, JAK3, ADORA1, PI3K, MMP13, VEGFR1). These findings suggest that Boesenbergia rotunda ethanol extract has promising anti-breast cancer capabilities by inhibiting proliferation, angiogenesis, and tumour invasion.