LTA and cancer: To achieve this, the research applied a broad range of computational methods, including molecular docking, ADMET, MD simulation, and MM-GBSA approaches, and identified five promising therapeutic candidates, namely Lycoricidine (CID:73065), Actaealactone (CID:11537736), Epigallocatechin 3-O-cinnamate (CID:21629801), Cirsilineol (CID:162464), and Paulownin (CID:3084131), which can inhibit the MCPyV LT protein activity and subsequently block cancer formation.