Recent Advances in Oxidase-like Nanozymes: Mechanisms, Prediction Models, and Applications

Nanozymes, defined as nanomaterials exhibiting intrinsic enzyme-like catalytic properties, represent a rapidly expanding interdisciplinary frontier. Since the initial discovery of peroxidase-like nanozymes, a wide variety of nanomaterials have demonstrated diverse enzyme-like activities. In recent years, oxidase (OXD)-like nanozymes have demonstrated considerable potential, particularly in applications such as cancer therapy, biosensing, environmental monitoring, antibacterial activity, food safety, industrial catalysis, energy storage, and so on. This Perspective systematically summarizes recent progress in OXD-like nanozymes, including metals, metal oxides, carbon materials, metal–organic frameworks, and single/double-atom catalysts. Following the introduction of the characteristics, advantages, and applications of OXD-like nanozymes, this review discusses the catalytic mechanisms underlying OXD-like activity, specifically the four-electron (4e – ) and two-electron (2e – ) pathways for several important substrates, including 3,3′,5,5′-tetramethylbenzidine (TMB), glucose (Glu), ascorbic acid (AA), nicotinamide adenine dinucleotide (NADH), uric acid (UA), and glutathione (GSH). It further examines the application of first-principles calculations and machine learning (ML) in predicting nanozyme activity and guiding rational design. Current challenges in mechanistic elucidation and computational model optimization are also addressed, along with future research perspectives. By integrating experimental findings and theoretical studies, this review aims to provide guidelines for the future development and application of OXD-like nanozymes.