Baek Inchul, Choi Hyunsung, Yoon Seongho, Na Sungsoo
Department of Mechanical Engineering Korea University, Seoul 02481, Republic of Korea.
College of Engineering Korea University, Seoul 02481, Republic of Korea.
ACS Biomater Sci Eng. 2020 Apr 13;6(4):1899-1908. doi: 10.1021/acsbiomaterials.9b01763. Epub 2020 Mar 30.
Glucose oxidase (GOx) is one of the most widely investigated enzymes in the field of bioelectrochemistry. It is mainly used for the detection of glucose in solutions and enzyme-based biofuel cells. On the basis of the combination of GOx with graphene, novel nanodevices exceeding conventional limits can be developed. To develop a hybrid enzyme-graphene nanodevice with a good performance, it is important that GOx is deposited well on the graphene surface while maintaining its structure and not impeding the oxidation activity of the GOx. In this study, we propose a method to improve the stability of GOx and secure its immobility on the graphene sheet and its glucose-binding affinity by single-point mutation of GOx using molecular dynamics simulations. We confirm that the structural stability, immobility, and substrate binding affinity of GOx can be modified by changing the hydrophobicity of a key residue. We demonstrate that biosensors or biofuel cells can be redesigned and their properties can be improved by using molecular dynamics simulation.
葡萄糖氧化酶（GOx）是生物电化学领域研究最为广泛的酶之一。它主要用于检测溶液中的葡萄糖以及基于酶的生物燃料电池。基于GOx与石墨烯的结合，可以开发出超越传统限制的新型纳米器件。为了开发出性能良好的混合酶-石墨烯纳米器件，重要的是GOx要在石墨烯表面良好沉积，同时保持其结构且不妨碍GOx的氧化活性。在本研究中，我们提出一种方法，通过使用分子动力学模拟对GOx进行单点突变，来提高GOx的稳定性，并确保其在石墨烯片上的固定以及葡萄糖结合亲和力。我们证实，通过改变关键残基的疏水性，可以改变GOx的结构稳定性、固定性和底物结合亲和力。我们证明，利用分子动力学模拟可以重新设计生物传感器或生物燃料电池并改善其性能。
