纳米酶的合理设计策略,ACS Nano

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纳米酶的合理设计策略
ACS Nano ( IF 15.8 ) Pub Date : 2023-07-03 , DOI: 10.1021/acsnano.3c04378
Zhen Chen ₁ , Yixin Yu ₁ , Yonghui Gao ₁ , Zhiling Zhu ₁

Affiliation

纳米酶是一类新兴的具有酶样特性的纳米材料。在过去的15年里，已经开发了1200多种纳米酶，它们在广泛的应用中表现出了广阔的潜力。随着其应用的多样化和复杂性，传统的经验和试错设计策略已不再满足高效纳米酶设计的要求。得益于计算化学和人工智能技术的快速发展，第一原理方法和机器学习算法逐渐被采用作为更高效、更简单的手段来辅助纳米酶设计。本综述重点关注纳米酶合理设计中潜在的基本反应机制，包括过氧化物酶（POD）、氧化酶（OXD）、过氧化氢酶（CAT）、超氧化物歧化酶（SOD）和水解酶（HYL）类纳米酶。引入活性描述符，旨在为纳米酶活性材料的筛选提供进一步的指导。对计算和数据驱动的方法进行了彻底的审查，以就如何进行下一代范式理性设计提出建议。在本文的最后，对纳米酶合理设计的前景和挑战提出了个人的看法，希望能够推动纳米酶在未来向着优异的应用性能进一步发展。

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Rational Design Strategies for Nanozymes

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.

更新日期：2023-07-03

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