Interaction between Molnupiravir and noble metal substrates in SERS detection: A DFT method and Raman characteristic study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-10-24 DOI:10.1016/j.comptc.2024.114926

Shuai Lian, Xiaoqiong Li , Xuefei Lv

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Abstract

Molnupiravir, a nucleoside analogue (EIDD-2801), is an RNA polymerase inhibitor that effectively treats infections caused by novel coronaviruses and can be administered orally. Therefore, it is necessary to monitor the distribution of Molnupiravir in vivo after oral administration. Surface-enhanced Raman spectroscopy (SERS) is a suitable detection method, so it is necessary to understand the interaction between Molnupiravir and noble metal nanoparticles in the SERS effect. Therefore, we used density functional theory combined with surface-enhanced Raman spectroscopy to investigate the interaction between Molnupiravir and noble metal/composite nanoparticles in the SERS effect. To study the interaction sites of Molnupiravir and the substrate in the SERS effect, the molecular electrostatic potential (MEP) of Molnupiravir was calculated. Considering the significant role of binding energy in studying molecular docking, the binding energy between Molnupiravir and Metal₆ (Au₆, Ag₆, Au₃Ag₃) atomic clusters was calculated. The calculated results of the frontier orbitals and relevant molecular parameters of Molnupiravir and Molnupiravir-Metal₆ complexes reveal the changes in the molecular properties of Molnupiravir in the SERS effect. Finally, the theoretical Raman spectra differences between Molnupiravir and complexes were compared and analyzed, and the adsorption structure of Molnupiravir on the substrate surface was determined based on the surface selection rules of SERS. The research results will provide insights into the interaction between Molnupiravir and the substrate in the SERS effect, and also offer theoretical support for the application of SERS methods in biomedical detection.

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SERS 检测中莫诺吡拉韦与贵金属基底的相互作用：DFT 方法和拉曼特性研究

Molnupiravir是一种核苷类似物（EIDD-2801），是一种RNA聚合酶抑制剂，可有效治疗新型冠状病毒引起的感染，并可口服给药。因此，有必要监测莫能吡韦口服后在体内的分布情况。表面增强拉曼光谱（SERS）是一种合适的检测方法，因此有必要了解SERS效应中莫能吡韦与贵金属纳米颗粒之间的相互作用。因此，我们采用密度泛函理论结合表面增强拉曼光谱研究了SERS效应中莫能吡韦与贵金属/复合纳米粒子之间的相互作用。为了研究SERS效应中莫能吡韦与基底的相互作用位点，计算了莫能吡韦的分子静电位（MEP）。考虑到结合能在分子对接研究中的重要作用，计算了莫能吡韦与金属 6（Au6、Ag6、Au3Ag3）原子团簇之间的结合能。莫能吡韦和莫能吡韦-金属 6 复合物的前沿轨道和相关分子参数的计算结果揭示了莫能吡韦在 SERS 效应中分子性质的变化。最后，比较分析了莫能吡韦与配合物的理论拉曼光谱差异，并根据 SERS 的表面选择规则确定了莫能吡韦在基底表面的吸附结构。这些研究成果将有助于深入了解SERS效应中莫能吡韦与基底之间的相互作用，也为SERS方法在生物医学检测中的应用提供了理论支持。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.