In silico discovery of natural compounds from Vietnamese essential oils database with target binding to...

Cancer remains a global health challenge, requiring diverse and multi-targeted therapeutic strategies. In recent years, natural compounds-particularly essential oils (EOs), which are widely available and chemically diverse-have gained growing attention in cancer prevention and treatment. In this study, we employed an in silico approach to identify essential oil-derived compounds with potential against cancer. A chemical library of 2,033 compounds was constructed based on GC-MS profiling of essential oils extracted from Vietnamese plants. Among these, 610 compounds were predicted to exhibit anticancer activity. Following IC₅₀ and ADMET-based filtering, 477 compounds were identified as both cytotoxic and pharmacologically safe. These compounds were further evaluated through molecular docking against five key cancer-related targets: VEGF-A, PARP-1, mTOR, BRAF, and EGFR. 15 candidates showed strong binding affinities across multiple targets, including m-camphorene (- 9.9 kcal/mol with BRAF), β-amyrin (- 7.93 kcal/mol with PARP-1), β-sitostenone (- 9.33 kcal/mol with EGFR), trans-β-elemenone (- 7.67 kcal/mol with VEGF-A), and occidentalol (- 8.3 kcal/mol with mTOR). Molecular dynamics simulations further confirmed the structural stability of m-camphorene-BRAF complex. To evaluate its possible clinical relevance, the prognostic significance of m-camphorene-related gene signatures was analyzed using transcriptomic datasets from TCGA across ten common cancer types. Significant associations between these signatures and patient survival were observed in BRCA, KIRC, and SKCM, suggesting potential translational relevance. Overall, this study highlights the value of natural compound libraries and virtual screening strategies in accelerating drug discovery from traditional medicinal sources and provides a computational foundation for further experimental validation of EO-derived anticancer agents.