Rational design of dual-atom nanozymes for deep infection healing guided by an interpretable intrinsic descriptor.
Journal:
Materials horizons
Published Date:
Aug 19, 2025
Abstract
Deep infections (DIs) continue to pose substantial threats to global public health and represent a critical challenge requiring a new generation of antibacterial agents. Oxidase (OXD)-like nanozymes, which directly activate oxygen, offer a promising approach for treating DIs. However, the vast design space has limited progress in discovering efficient OXD-like nanozymes. In this study, we developed a simple, interpretable intrinsic descriptor = min0.2d × min × (·1 × ·2) by integrating density functional theory calculations, machine learning, and experimental validation. The descriptor offered deep physical insights by incorporating atomic properties (A), bimetallic synergistic effects (B), and coordination environments (C). Guided by this descriptor, we discovered FeZn dual-atom nanozymes (DAzymes) exhibiting a value of 0.59 s and a / value of 1.43 × 10 mM s for OXD-like reactions. This performance surpassed that of previously reported state-of-the-art nanozymes by three orders of magnitude. With the aid of near-infrared (NIR) irradiation, FeZn DAzyme achieved a methicillin-resistant (MRSA) clearance rate of 99.99% and exhibited a superior healing effect compared with vancomycin, effectively overcoming bacterial resistance, eliminating bacterial biofilms, and promoting DI recovery. Our work integrates descriptor-guided design with biological applications, which ultimately provides a new paradigm for screening nanozymes and elucidating structure-mechanism-activity-therapeutic relationships.
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