Nature’s answer to thyroid cancer: unraveling eclipta prostrata’s hidden potential through in silico molecular exploration

compounds, carefully chosen based on Lipinski's Rule of Five, bioavailability and drug-likeness scores. Additionally, our research pinpoints the top three core proteins through network pharmacology, assessing their potential for immune infiltration into cancer tissue and examining mRNA expression profiles across various pathological stages. Significantly, luteolin emerged as a primary SRC kinase inhibitor, displaying remarkable binding energy of -9.0 kcal/mol, comparable to the standard quinazoline inhibitor with binding energy of -9.5 kcal/mol. In addition, rigorous 100 nanosecond molecular dynamics simulations were performed on protein-compound complex, confirming their thermodynamic stability. Additionally, MM-PBSA also confirmed the docking results. Our in silico analysis suggested that luteolin holds promise as potent TC inhibitor, ushering in a new era in the quest for natural, low-risk therapeutic options for thyroid cancer, inspiring hope for patients and healthcare providers alike.