Introduction: Breast cancer remains a leading cause of cancer-related mortality, with HER2-positive and triple-negative breast cancer presenting major therapeutic challenges. Natural bioactive compounds, particularly flavonoids, have gained attention for their anticancer properties. Among them, quercetin and its analogs have exhibited cytotoxic and apoptotic effects against various cancer cell lines. This study explores the anticancer potential of quercetin-derived bioflavonoids from Indonesian plants through bioinformatics and cytotoxicity assays. Methods: Fifteen quercetin-derived bioflavonoids from Indonesian plants (MarkHerb database) were analyzed in silico using AutoDock and GROMACS to predict interactions with the HER2 receptor. Cytotoxicity against T47D breast cancer cells was assessed using the MTT assay to determine IC50 values. Results: The in silico analysis revealed strong receptor interactions, with tiliroside exhibiting a binding energy of -8.51 kcal/mol, which is close to that of the native ligand (-10.54 kcal/mol). Tiliroside demonstrated similar amino acid interactions and post-MD stability (100 ns) to the native ligand, outperforming quercetin. Additionally, the MTT assay indicated a moderate cytotoxic effect with an IC50 value of 166.32 µg/mL. Conclusion: Tiliroside shows promise as a breast cancer therapeutic candidate, supporting further exploration of bioflavonoid-based therapies. This study highlights the potential of natural bioflavonoids in anticancer research through bioinformatics and in vitro analysis.
Rusli et al. (Wed,) studied this question.