Prediction of compounds from breadfruit plants (Artocarpus altilis) as alpha estrogen receptor agonists for novel breast cancer anticancer therapy: an in silico approach

The aim of this study was to investigate the potential of compounds from the breadfruit tree ( Artocarpus altilis ) as anti-breast cancer agents using in silico techniques. Material and Methods . The methods used in this study include molecular docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions to evaluate the interactions with Estrogen Receptor alpha (ERα). Results . Among the 22 compounds tested, Cycloaltisin-7 exhibited the most favorable binding affinity, with a free energy of -10.25 kcal/ mol and an inhibition constant of 30.89 nM. Additionally, Cyclocommunol and Cudraflavone B demonstrated significant binding interactions, with free energies of -9.61 kcal/mol and -9.53 kcal/mol, and inhibition constants of 90.82 nM and 103.50 nM, respectively. For comparison, the standard compound 4-Hydroxytamoxifen showed superior binding characteristics, with a free energy of -12.36 kcal/mol and an inhibition constant of 867.83 pM. ADMET predictions indicate that Cycloaltisin-7, Cyclocommunol, and Cudraflavone B meet essential drug-like criteria, suggesting their potential as viable candidates for further development as breast cancer therapeutics. Conclusion . These findings highlight Cycloaltisin-7 as a particularly promising compound, with Cyclocommunol and Cudraflavone B also showing considerable potential. This research provides valuable insights for the advancement of plant-based treatments for breast cancer.