Sippola Saara, Todorović Milica, Peltola Emilia
Department of Mechanical and Materials Engineering, University of Turku, Turku 20500, Finland.
ACS Omega. 2024 Aug 3;9(32):34684-34691. doi: 10.1021/acsomega.4c03485. eCollection 2024 Aug 13.
17-Beta-estradiol (E2), a steroid hormone synthesized from cholesterol, has various impacts on health and the environment. Currently, the gold standard for its measurement in the body is a conventional blood test (mass spectrometry), but carbon-based electrochemical sensors have been proposed as an alternative due to their advantages, such as rapid analysis time and sensitivity. To improve the atomic-level understanding of the interactions at the substrate surface, we performed density functional theory (DFT) simulations to study the nature of the adsorption of E2 on pristine graphene. Bayesian Optimization Structure Search (BOSS) was employed to reduce human bias in the determination of the most favorable adsorption configurations. Two stable adsorption minimum configurations were found. Analysis of their electronic properties indicates that E2 physisorbs on graphene. Embarking upon complex carbonaceous materials, the importance of finding all possible minimum candidates with automated structure search tools is highlighted. Computational investigations facilitate tailoring substrate materials with outstanding performance and applications in neuroscientific research, fertility monitoring, and clinical trials. Combining them with experimental research carries significant potential to advance sensor design beyond the current state-of-the-art.
17-β-雌二醇（E2）是一种由胆固醇合成的甾体激素，对健康和环境有多种影响。目前，体内测量E2的金标准是传统血液检测（质谱法），但基于碳的电化学传感器因其具有分析时间短和灵敏度高等优点，已被提议作为一种替代方法。为了在原子水平上更好地理解基底表面的相互作用，我们进行了密度泛函理论（DFT）模拟，以研究E2在原始石墨烯上的吸附性质。采用贝叶斯优化结构搜索（BOSS）来减少在确定最有利吸附构型时的人为偏差。发现了两种稳定的吸附最小构型。对其电子性质的分析表明，E2在石墨烯上发生物理吸附。在复杂的含碳材料方面，强调了使用自动结构搜索工具找到所有可能的最小候选构型的重要性。计算研究有助于定制具有优异性能的基底材料，并应用于神经科学研究、生育监测和临床试验。将它们与实验研究相结合，具有推动传感器设计超越当前技术水平的巨大潜力。
