<br>黄曲霉毒素B1/M1与金底物相互作用的密度泛函理论研究,Langmuir

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黄曲霉毒素B1/M1与金底物相互作用的密度泛函理论研究
Langmuir ( IF 3.7 ) Pub Date : 2024-01-06 , DOI: 10.1021/acs.langmuir.3c03069
Shuai Lian ₁ , Xiaoqiong Li ₁ , Xuefei Lv ₁

Affiliation

黄曲霉毒素M1（AFM1）及其前体黄曲霉毒素B1（AFB1）都是高致病性和致突变性物质，因此AFB1/M1的检测和传感一直是研究人员关注的焦点。在各种检测技术中，表面增强拉曼光谱（SERS）被认为是 AFB1/M1 检测的理想方法，因为它不仅能够增强特征频率，而且能够以高重复性检测这些频率的变化。因此，我们首次采用密度泛函理论结合表面增强拉曼光谱研究 SERS 效应背景下 AFB1/M1 与 Au 基底之间的相互作用。为了预测 SERS 效应中 AFB1/M1 和 Au 的潜在结合位点，我们对 AFB1/M1 的分子静电势进行了计算。考虑到结合能在分子对接研究中的关键作用，我们计算了在不同结合位点与金相互作用的两个分子之间的结合能。计算了 AFB1/M1 和“分子-Au”复合物的分子前沿轨道和相关化学参数，以阐明 SERS 效应下 AFB1/M1 分子的变化。随后，对AFB1/M1和配合物的理论拉曼光谱进行了比较和分析，从而基于SERS表面选择规则确定了AFB1/M1在金表面的吸附构象。这些发现不仅为SERS效应中分子与底物之间的相互作用机制提供了更深入的理解，而且为开发新型黄曲霉毒素SERS传感器提供了理论支持。

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Density Functional Theory Study on the Interaction between Aflatoxin B1/M1 and Gold Substrate

Aflatoxin M1 (AFM1) and its precursor, Aflatoxin B1 (AFB1), are highly pathogenic and mutagenic substances, making the detection and sensing of AFB1/M1 a long-standing focus of researchers. Among various detection techniques, surface-enhanced Raman spectroscopy (SERS) is considered an ideal method for AFB1/M1 detection due to its ability not only to enhance characteristic frequencies but also to detect shifts in these frequencies with high repeatability. Therefore, we employed density functional theory in conjunction with surface-enhanced Raman spectroscopy to investigate the interaction between AFB1/M1 and a Au substrate in the context of the SERS effect for the first time. To predict the potential binding sites of AFB1/M1 and Au within the SERS effect, we performed calculations on the molecular electrostatic potential of AFB1/M1. Considering the crucial role of the binding energy in molecular docking studies, we computed the binding energy between two molecules interacting with Au at different binding sites. The molecular frontier orbitals and related chemical parameters of AFB1/M1 and “molecular-Au” complexes were computed to elucidate the alterations in AFB1/M1 molecules under the SERS effect. Subsequently, the theoretical Raman spectra of AFB1/M1 and the complexes were compared and analyzed, enabling determination of the adsorption conformation of AFB1/M1 on the gold surface based on SERS surface selection rules. These findings not only provide a deeper understanding of the interaction mechanism between molecules and substrates in the SERS effect but also offer theoretical support for developing novel aflatoxin SERS sensors.

更新日期：2024-01-06

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