Exploring Naringenin's Cancer-Fighting Potential: An In-depth In-silico Study of Prosomillet Metabolite Targeting the Human Epidermal Growth Factor Receptor

Prosomillet, also known as Broomcorn millet, has emerged as a significant food source for people in temperate and tropical regions due to its drought-resistant nature and rich dietary and therapeutic benefits. However, minor millets remain underutilized, with limited research investigating their nutritional and medicinal properties, particularly their potential as an antiproliferative and antioxidant agent in combating various carcinogenic diseases. This study focuses on the metabolic profiling of Proso Millet using Gas Chromatography-Mass Spectrometry (GC-MS) analysis and the therapeutic potential of the natural metabolite Naringenin as an EGFR cancer cell inhibitor. The metabolites identified were subjected to in-silico analysis, involving molecular docking and virtual screening against the Epidermal Growth Factor Receptor (EGFR) protein (PDB ID: 3w33). A total of 68 phytocompounds from the Prosomillet (ATL-1) were screened, alongside five known FDA-approved cancer inhibitors, to explore the interactions between the cancer protein and the ligands. The docked complex revealed the binding energies between the peptide and the target molecule, suggesting their potential as candidate drugs for cancer treatment. Molecular dynamic simulation studies were carried out on the top-ranked molecule. The in-silico analyses indicate that naringenin has the potential to be a cutting-edge therapeutic candidate for the treatment of human cancer.