Simulation insights into the lipase adsorption on zeolitic imidazolate framework-8

IF 5.4 2区医学 Q1 BIOPHYSICS

Colloids and Surfaces B: Biointerfaces Pub Date : 2023-09-11 DOI:10.1016/j.colsurfb.2023.113540

Haokang He , Lin Li , Yongsheng Wu , Daohui Zhao , Jie Liu , Jian Zhou

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引用次数: 0

Abstract

Zeolitic imidazolate frameworks (ZIFs) have recently emerged as immobilization matrices for biomolecules, most notably enzymes. Understanding the key factors that dominate the enzyme's catalytic activity on/in ZIFs is crucial for the development of new immobilization matrices. In this work, a combination of the parallel tempering Monte Carlo simulation and all-atom molecular dynamics simulation is performed to study the orientation and conformation of the Candida rugose lipase (CRL) adsorbed on oppositely charged and neutral ZIF-8 (i.e., ZIF-8-COOH, ZIF-8-NH₂, and ZIF-8-neutral) surfaces. The results show that CRL could adsorb on all ZIF-8 surfaces, with an ordered orientation obtained on charged ZIF-8 surfaces. ZIF-8-NH₂ is a good candidate for CRL immobilization since it can maximize the catalytic activity of CRL. The native conformation of CRL is well preserved on all three surfaces due to the partially water-containing surface of ZIF-8. The results could provide theoretical support for the application of porous materials in enzyme immobilization.

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脂肪酶在沸石咪唑酸框架上吸附的模拟研究[j]

沸石咪唑盐框架(ZIFs)最近成为生物分子，尤其是酶的固定化基质。了解控制酶在ZIFs上/中催化活性的关键因素对于开发新的固定化基质至关重要。本文采用平行回火蒙特卡罗模拟和全原子分子动力学模拟相结合的方法，研究了假丝酵母(Candida rugoose)脂肪酶(CRL)吸附在极性和中性ZIF-8(即ZIF-8- cooh、ZIF-8- nh2和ZIF-8-neutral)表面的取向和构象。结果表明，CRL可以吸附在ZIF-8的所有表面，并且在带电的ZIF-8表面获得有序的取向。ZIF-8-NH2可以最大限度地提高CRL的催化活性，是固定化CRL的理想选择。由于ZIF-8的部分含水表面，CRL的天然构象在这三个表面上都得到了很好的保存。研究结果可为多孔材料在酶固定化中的应用提供理论支持。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Colloids and Surfaces B: Biointerfaces 生物-材料科学：生物材料

CiteScore

11.10

自引率

3.40%

发文量

730

审稿时长

42 days

期刊介绍： Colloids and Surfaces B: Biointerfaces is an international journal devoted to fundamental and applied research on colloid and interfacial phenomena in relation to systems of biological origin, having particular relevance to the medical, pharmaceutical, biotechnological, food and cosmetic fields. Submissions that: (1) deal solely with biological phenomena and do not describe the physico-chemical or colloid-chemical background and/or mechanism of the phenomena, and (2) deal solely with colloid/interfacial phenomena and do not have appropriate biological content or relevance, are outside the scope of the journal and will not be considered for publication. The journal publishes regular research papers, reviews, short communications and invited perspective articles, called BioInterface Perspectives. The BioInterface Perspective provide researchers the opportunity to review their own work, as well as provide insight into the work of others that inspired and influenced the author. Regular articles should have a maximum total length of 6,000 words. In addition, a (combined) maximum of 8 normal-sized figures and/or tables is allowed (so for instance 3 tables and 5 figures). For multiple-panel figures each set of two panels equates to one figure. Short communications should not exceed half of the above. It is required to give on the article cover page a short statistical summary of the article listing the total number of words and tables/figures.