Rational Design of Nanozymes for Catalytic Medicine

Conspectus Recent advances in nanozymes have opened up new paradigms for catalytic medicine, offering promising avenues for disease intervention. However, the clinical translation of nanozyme-based therapies remains hindered by several key limitations, including insufficient catalytic efficiency, limited substrate selectivity, and instable functional performance in vivo . This Account proposes a disease-oriented, data-driven strategy for the rational design of nanozymes. By constructing a set of physicochemical descriptors closely linked to therapeutic demands and integrating experimental data, materials databases, theoretical simulations, and machine learning algorithms, it aims to establish robust structure–function–efficacy relationships for nanozyme systems. This approach enables precise performance prediction and targeted optimization of nanozymes. Furthermore, it discusses the emerging trends in rational nanozyme design for catalytic medicine and highlights the key scientific challenges. Ultimately, this Account advocates a paradigm shift from “function-driven” to “disease-oriented” design principles and outlines a theoretical and technological framework for the development of high-efficiency and precision nanozymes in biomedical applications.