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Probing the Interaction of Nucleobases and Fluorophore‐Tagged Nucleobases with Graphene Surface: Adsorption and Fluorescence Studies
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-03-17 , DOI: 10.1002/slct.201904442 Surjit Bhai 1 , Bishwajit Ganguly 2
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-03-17 , DOI: 10.1002/slct.201904442 Surjit Bhai 1 , Bishwajit Ganguly 2
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Adsorption of a fluorophore‐labeled DNA oligonucleotide by graphene nano‐probes is of interest to exploit as bio‐sensing material. This work reports the fluorescence properties of fluorophore tagged nucleobases on the graphene surface computationally. The interaction of nucleobases and fluorophore tagged nucleobases to the graphene surface examined using M062X/6‐31G(d) level of theory in the gas phase and ethanol solvent. The binding energies of nucleobases on the graphene surface in the gas phase follows the order: G>A≥C≥T in agreement with the previous reports. The slab model calculations performed with LDA/PWC/DND level of theory also revealed a similar binding affinity on the graphene surface in the gas phase. The fluorescence of benzoxazole as fluorophore tagged with nucleobase on graphene surface was investigated using TD‐DFT M06‐2X/6‐31G(d) level of theory. The binding preference of the fluorophore tagged nucleobases is not significantly different in ethanol solvent. The aromaticity of the nucleobases tagged fluorophore on the graphene surface was investigated by NICS (1) and NICS (1)zz calculations and the aromaticity was found to be increased upon interaction with the graphene surface. The fluorescence quenching upon binding of fluorophore tagged nucleobases on graphene surface revealed the importance of purine nucleobases and found to be more prominent with guanine tagged fluorophore.
中文翻译：
探索核糖核酸酶和荧光团标记的核糖核酸酶与石墨烯表面的相互作用：吸附和荧光研究
石墨烯纳米探针对荧光团标记的DNA寡核苷酸的吸附作为生物传感材料是很有意义的。这项工作报告了荧光标记的核碱基在石墨烯表面的荧光性质计算。使用M062X / 6-31G（d）的理论水平在气相和乙醇溶剂中检查了核碱基和荧光团标记的核碱基与石墨烯表面的相互作用。气相中石墨烯表面上核碱基的结合能遵循以下顺序：G>A≥C≥T，与先前的报道一致。用LDA / PWC / DND理论水平进行的平板模型计算还表明，气相中石墨烯表面具有相似的结合亲和力。使用TD‐DFT M06‐2X / 6‐31G（d）的理论水平研究了在石墨烯表面上带有核碱基标记的苯并恶唑荧光团的荧光。在乙醇溶剂中，荧光团标记的核碱基的结合偏好没有显着差异。NICS（1）和NICS（1）研究了石墨烯表面上碱基标记的荧光团的芳香性zz计算，发现与石墨烯表面相互作用后芳香性增加。荧光标记的核碱基在石墨烯表面结合后的荧光猝灭揭示了嘌呤核碱基的重要性，发现鸟嘌呤标记的荧光团更突出。
更新日期：2020-03-19
中文翻译：
探索核糖核酸酶和荧光团标记的核糖核酸酶与石墨烯表面的相互作用：吸附和荧光研究
石墨烯纳米探针对荧光团标记的DNA寡核苷酸的吸附作为生物传感材料是很有意义的。这项工作报告了荧光标记的核碱基在石墨烯表面的荧光性质计算。使用M062X / 6-31G（d）的理论水平在气相和乙醇溶剂中检查了核碱基和荧光团标记的核碱基与石墨烯表面的相互作用。气相中石墨烯表面上核碱基的结合能遵循以下顺序：G>A≥C≥T，与先前的报道一致。用LDA / PWC / DND理论水平进行的平板模型计算还表明，气相中石墨烯表面具有相似的结合亲和力。使用TD‐DFT M06‐2X / 6‐31G（d）的理论水平研究了在石墨烯表面上带有核碱基标记的苯并恶唑荧光团的荧光。在乙醇溶剂中，荧光团标记的核碱基的结合偏好没有显着差异。NICS（1）和NICS（1）研究了石墨烯表面上碱基标记的荧光团的芳香性zz计算，发现与石墨烯表面相互作用后芳香性增加。荧光标记的核碱基在石墨烯表面结合后的荧光猝灭揭示了嘌呤核碱基的重要性，发现鸟嘌呤标记的荧光团更突出。
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