Two Birds, One Stone: Smart MOF Nanozymes for Dual Catalysis and Theranostics.

Metal-organic frameworks (MOFs) have emerged as a transformative class of porous nanomaterials for designing artificial enzymes with programmable catalytic and biomedical functions. Leveraging their structural tunability, modular chemistry, and high surface area, MOF-based nanozymes have demonstrated redox-mimetic activities such as oxidase-, peroxidase-, catalase-, superoxide dismutase-, and hydrolase-like behavior. This review provides a comprehensive analysis of how structure-activity relationships ranging from pore topology and metal-ligand coordination to framework dimensionality govern catalytic performance. Engineering strategies including defect creation, hybridization with nanoparticles or quantum dots, and post-synthetic functionalization are discussed in the context of optimizing active site accessibility, catalytic kinetics, and redox efficiency. Particular emphasis is placed on the theranostic capabilities of MOF nanozymes, including biomarker detection, multimodal imaging (MRI, CT, fluorescence), ROS-mediated therapy, and targeted drug delivery. Toxicity, biocompatibility, pharmacokinetics, and translational challenges are also evaluated, along with future directions in AI-guided nanozyme design and sustainable synthesis. By integrating advanced materials engineering with catalytic precision and biomedical application, this review positions MOF-derived nanozymes as powerful dual-function platforms that unify catalytic science with next-generation theranostics.