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首页> 美国卫生研究院文献>Scientific Reports >Computational studies on the molecular insights of aptamer induced poly(N-isopropylacrylamide)-graft-graphene oxide for on/off- switchable whole-cell cancer diagnostics
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Computational studies on the molecular insights of aptamer induced poly(N-isopropylacrylamide)-graft-graphene oxide for on/off- switchable whole-cell cancer diagnostics

机译：适体诱导的聚（N-异丙基丙烯酰胺）-接枝石墨烯氧化物在开/关可切换全细胞癌症诊断中的分子洞察力的计算研究

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This work deals with first-principles and in silico studies of graphene oxide-based whole-cell selective aptamers for cancer diagnostics utilising a tunable-surface strategy. Herein, graphene oxide (GO) was constructed as a surface-based model with poly(N-isopropylacrylamide) (PNIPAM) covalently grafted as an “on/off”-switch in triggering interactions with the cancer-cell protein around its lower critical solution temperature. The atomic building blocks of the aptamer and the PNIPAM adsorbed onto the GO was investigated at the density functional theory (DFT) level. The presence of the monomer of PNIPAM stabilised the system’s π-π interaction between GO and its nucleobases as confirmed by higher bandgap energy, satisfying the eigenvalues of the single-point energy observed rather than the nucleobase and the GO complex independently. The unaltered geometrical structures of the surface emphasise the physisorption type interaction between the nucleobase and the GO/NIPAM surface. The docking result for the aptamer and the protein, highlighted the behavior of the PNIPAM-graft-GO  is exhibiting globular and extended conformations, further supported by molecular dynamics (MD) simulations. These studies enabled a better understanding of the thermal responsive behavior of the polymer-enhanced GO complex for whole-cell protein interactions through computational methods.
机译：这项工作涉及利用可调表面策略对基于氧化石墨烯的全细胞选择性适体进行癌症诊断的第一性原理和计算机研究。本文中，氧化石墨烯（GO）被构建为基于表面的模型，其中聚（N-异丙基丙烯酰胺）（PNIPAM）共价移植为“开/关”开关，以触发与其下关键溶液周围的癌细胞蛋白的相互作用温度。在密度泛函理论（DFT）级别研究了适体和吸附在GO上的PNIPAM的原子结构单元。 PNIPAM单体的存在稳定了GO与它的核碱基之间的π-π相互作用，这可以通过更高的带隙能量来证实，这满足了所观察到的单点能量的特征值，而不是独立地满足了核碱基和GO络合物的本征值。表面不变的几何结构强调了核碱​​基与GO / NIPAM表面之间的物理吸附类型相互作用。适体和蛋白质的对接结果突显了PNIPAM-graft-GO的行为，呈球形和扩展构象，进一步受到分子动力学（MD）模拟的支持。这些研究使人们能够通过计算方法更好地了解聚合物增强的GO复合物对全细胞蛋白质相互作用的热响应行为。

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