Synthesis, Characterization, and Pharmacological Evaluation of Zn4O(BDC)3: Anticancer, Antidiabetic, and Drug Delivery Potential.

Abstract

Introduction: 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.

Methods: 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.

Results: 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).

Conclusion: 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.