This study presents a comprehensive exploration of the biomedical potential of the synthesized metal-organic framework Zn4O(BDC)3, focusing on its applications in cancer and diabetes treatment and its advanced drug delivery capabilities.The structural and physicochemical properties of Zn4O(BDC)3 were characterized using FTIR, TGA, 1H NMR, PXRD, and elemental analysis, revealing its exceptional stability and coordination properties. Molecular docking, molecular dynamics simulations (100 ns), and MM-GBSA calculations were performed to assess binding affinities and stability.The interactions of Zn4O(BDC)3 with salmon sperm DNA (SSDNA) and bovine serum albumin (BSA) demonstrated significant anticancer potential, evidenced by binding constant values of 6.0 × 106M-1 and Gibbs free energy changes of -17.93 and -19.61 kcal/mol, respectively, highlighting its ability to suppress tumor cell proliferation. With doxorubicin (DOX) loading and reloading efficiencies of 88% and 87.5%, Zn4O(BDC)3 exhibited superior drug delivery capabilities. The anti-diabetic potential was validated by the formation of human insulin (HI) hexamers with ΔG values of 0.8 ± 0.1 and a significant decrease in absorption intensity (5.8 to 0.05 at 250 nm). Molecular docking studies revealed moderate to high binding affinities (-10.0 to -5.3 kcal/mol) with biomolecular targets, supported by molecular dynamics simulations over 100 ns and MM-GBSA calculations indicating robust stability (ΔG = -33.31 kcal/mol).These in-silico and in-vitro analyses underscore the significant pharmacological promise of Zn4O(BDC)3 as a multifunctional agent for anticancer, antidiabetic, and drug delivery applications.Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.