A comparative theoretical analysis on the effect of the solvent on the molecular structure and energetics of the most stable conformers of the nucleoside analogue D4T (stavudine) and of the natural nucleoside thymidine (Thy) was carried out. Solvent effects were considered using the Tomasi's polarized continuum model (PCM) and including a variable number (1-13) of explicit water molecules surrounding the nucleoside in order to simulate the first hydration shell. More than 200 cluster structures with water were analyzed. B3LYP and MP2 quantum chemical methods were used. The CP-corrected interaction energies for D4T and water molecules were computed. For cases where literature data are available, the computed values were in good agreement with previous experimental and theoretical studies. In the isolated state, conformer I (anti-gg-gg) appears the most stable for D4T molecule and conformer II (anti-gg-gt) for Thy molecule. In D4T with eight water molecules, conformer II changes to conformer I. Thus, conformer I seems preferred when water molecules are situated in the first hydration shell. However, in hydrated thymidine conformer Ia (anti-gg-tg) is the more stable one, and the first hydration shell is more extended than in D4T molecule. The effect of the hydration on the total atomic charges and intermolecular distances were also discussed. Several general conclusions on hydrogen bonds network and involved interaction energies were underlined.
In this work, we report the synthesis and characterization of different kinds of graphene nanomaterials and their applicability to the development of biosensing platforms. We have synthesized graphene oxide (GO) following a modified Hummer’s method, which has been subsequently reduced by electrochemical procedures. This reduction strategy precludes the employment of toxic solvents, leading to a product, electrochemically reduced graphene (ERG), free of contaminants. The characterization of the synthesized nanomaterials has been performed by different techniques such as X‐ray diffraction spectroscopy (XRD), Raman spectroscopy, X‐ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and atomic force microscopy (AFM). The information gathered by this combination of techniques confirms that i) the synthesis methodology affords the production of GO nanosheets, which present a typical lateral dimension of several hundreds of nanometers and a thickness value of 1.3±0.1 nm, ii) the reduction step has been successfully achieved leading to graphene nanosheets free of oxygen functionalities with an average lateral dimension of at least 1 micrometer and a thickness value of 2.8±0.2 nm. Once we have confirmed that both materials have been successfully synthesized, we have studied the effect of the effect of their inclusion in biosensing platforms on the analytical response, selecting a lactate oxidase based biosensor as a model system. We have demonstrated that although the incorporation of GO or ERG to the device results in an enhancement of the analytical response of the resulting biosensing platform, the former system offers slightly better analytical properties and a more reproducible response than the ERG one.
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