In silico phytochemical profiling of Tulsi (Ocimum tenuiflorum) for potential anti-breast cancer activity

Breast cancer remains one of the most aggressive malignancies affecting women worldwide, with current therapies often limited by side effects, resistance, and limited molecular targeting. In this research, we aimed to identify potential natural and multi-targeted phytocompounds from Ocimum tenuiflorum (Tulsi) that can inhibit key proteins involved in breast cancer survival and progression using a computational approach. Four unique rationales were utilized to identify EGFR, FGFR1, and HER-2 as important targets of breast cancer. A total of 595 phytocompounds from O. tenuiflorum were screened for anti-breast cancer activity, similarity assessment, drug-likeness, and toxicity. Molecular docking identified apigenin and kaempferol as top-scoring compounds, displaying strong binding affinities (-8.5 to -9.5 kcal/mol) with all three targets, which are higher than the current drugs in clinical stage. Finally, molecular simulation of 100 ns showed that only kaempferol was stable throughout, maintaining stable peaks and small fluctuations. The MMGBSA energy calculation showed that kaempferol exhibited a high net negative binding free energy, suggesting that it can keep binding to the target proteins for an extended period. These preliminary computational findings reevaluate kaempferol as a promising lead compound, warranting experimental validation for potential multi-targeted breast cancer therapy. However, further in vitro binding assays, cell-based functional studies, and in vivo efficacy testing are essential to establish actual therapeutic potential.