An integrative machine learning, explainable AI, molecular simulation, and cytotoxicity validation framework for the discovery of selective SIRT1 inhibitors against triple negative breast cancer (opens in new tab)

BackgroundTriple negative breast cancer (TNBC) is an aggressive disease characterized by a poor prognosis, high decline rates, lack of hormonal receptors for targeted therapy, limited effectiveness of existing treatments, and the emergence of chemoresistance. Sirtuin1 (SIRT1) is an epigenetic modifier and nicotinamide adenine dinucleotide (NAD+) dependent class III histone deacetylase (HDACs) protein. It promotes the modulation of several tumour suppressors and oncogenes. The evidence also su...