This study employed a comprehensive computational strategy encompassing molecular docking, molecular dynamics (MD) simulations, MM/GBSA free energy calculations, DFT-based quantum chemical analysis, and ADMET/toxicity profiling to evaluate a series of 1,2,4-triazolo[4,3-b]pyridazine derivatives as potential Mcl-1 inhibitors for Acute Myeloid Leukemia (AML). Here, MCL1 is linked to acute myeloid leukemia.