Rational Design Strategies for Nanozymes

Abstract

Nanozymes constitute an emerging class of nanomaterials with enzyme-like characteristics. Over the past 15 years, more than 1200 nanozymes have been developed, and they have demonstrated promising potentials in broad applications. With the diversification and complexity of its applications, traditional empirical and trial-and-error design strategies no longer meet the requirements for efficient nanozyme design. Thanks to the rapid development of computational chemistry and artificial intelligence technologies, first-principles methods and machine-learning algorithms are gradually being adopted as a more efficient and easier means to assist nanozyme design. This review focuses on the potential elementary reaction mechanisms in the rational design of nanozymes, including peroxidase (POD)-, oxidase (OXD)-, catalase (CAT)-, superoxide dismutase (SOD)-, and hydrolase (HYL)-like nanozymes. The activity descriptors are introduced, with the aim of providing further guidelines for nanozyme active material screening. The computing- and data-driven approaches are thoroughly reviewed to give a proposal on how to proceed with the next-generation paradigm rational design. At the end of this review, personal perspectives on the prospects and challenges of the rational design of nanozymes are put forward, hoping to promote the further development of nanozymes toward superior application performance in the future.

Advances in colorimetric biosensors of exosomes: novel approaches based on natural enzymes and nanozymes

“…(1) Large diversity and distinct properties: although a limited number of nanozymes have been applied to the detection of exosomes, over 1200 nanozymes have been developed through rational design in the past 15 years, demonstrating great diversification and complexity. 39,123 In the aforementioned studies, each type of nanozyme offers unique advantages and catalytic properties. For example, DNAzymes themselves can contain aptamer sequences that facilitate the specific target protein binding, and undergo self-assembly upon favorable conditions.…”

“…Since the catalytic ability of each nanoparticle can be adjusted through synthetic strategies, maybe the desired functional temperature can be controlled through computational chemistry or artificial intelligence-assisted rational design in future studies. 39…”

“…Nanomaterials with unexpected enzyme mimics have drawn great attention and achieved considerable advances in biomedical applications due to the tremendous progress in nanotechnology and their unique characteristics. 38–40 They can be categorized based on the type of enzymatic activity (peroxidase, catalase, oxidase, superoxide dismutase, hydrolase), or the composition of materials that determined their enzymatic properties and operation principles. 41–43 In this review of exosome colorimetric biosensors, the function and properties of 5 types of nanozymes will be explored (gold nanoparticles, carbon nanomaterials, DNAzymes, magnetic nanomaterials, and metal–organic frameworks).…”

Multisignal Biosensors Based on Mn Paramagnetic Relaxation and Nanocatalysis for Norovirus Detection

“…The Carr–Purcell–Meiboom–Gill (CPMG) pulse sequence was used to measure T 2 . The corresponding parameters are given in Table S1.…”

Modulation of the enzyme-like activity of CuAsp nanozyme by gallic acid and the selective detection of bisphenol A in infant food packaging

“…20–22 Nanozymes, one of the emerging technologies in chemistry, are nanomaterials that can mimic the properties of natural enzymes. 23…”