Abstract
Breast cancer remains a significant global health challenge, affecting women across diverse regions. Despite the availability of various treatment modalities, including vaccines, monoclonal antibodies, and small-molecule drugs, these interventions are often associated with severe side effects and high toxicity, stressing the critical need for safer and more effective therapeutic options
.
This study emphasizes a novel approach by integrating natural compounds from banana (
Musa sapientum
) extracts into the drug discovery pipeline, targeting key proteins implicated in breast cancer pathways. Specifically, we investigated interactions involving four pivotal proteins (estrogen receptor alpha (ERα), mammalian target of rapamycin (mTOR), epidermal growth factor receptor (EGFR), and progesterone receptor (PR)). Potential inhibitory compounds from
Musa sapientum
extracts were identified using in silico docking and molecular dynamics (MD) Simulation analyses. Crystal structures of the proteins were retrieved from the Protein Data Bank (PDB) and optimized through structure optimization and energy minimization. From the extracts, we obtained twenty-three compounds, which underwent screening for various physicochemical and pharmacokinetic properties, including the Lipinski rule of five, Veber rule, Ghose and Egan filter, to determine pharmaceutical active ingredients. Of these, only five compounds exhibited drug-like properties, demonstrating efficient oral bioavailability and lower toxicity. These five compounds were then subjected to molecular docking analysis to assess their binding energies with all selected proteins. The results indicated binding energies ranging between − 5.02 and − 9.93 kcal/mol. Two compounds, CID_616859 and CID_1742210, displayed the least binding energies against all four proteins, forming eight complexes. These complexes were further selected for MD Simulation to evaluate the stability of the protein–ligand complex. The analysis confirmed the higher stability of all eight complexes. Consequently, these compounds were identified as potential multiple target inhibitors after successful experimental validation.