Examinando por Autor "Zarate, Ximena"

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    Furfural adsorption on V2O5 surface: A combined experimental-theoretical study
    (Elsevier, 2024-06-16) Lizana, Ignacio; Schott , Eduardo; Saavedra-Torres, Mario; Hidalgo-Rosa, Yoan; Pecchi, Gina; Karelovic, Alejandro; Zarate, Ximena;
    The adsorption of furfural on the V2O5 surface was investigated using experimental and theoretical methods. In situ Diffuse Reflectance Infrared Fourier-Transform Spectroscopy results show the presence of physi- and chemi-sorption phenomena, where trans-furfural is mostly chemisorbed at the beginning of the adsorption process. These results are in agreement with theoretical DFT results, as the most thermodynamically favored configurations corresponds to the chemisorbed trans-furfural (T1) and cis-furfural (C1) with binding energies of −1.83 and −2.05 eV.
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    Photophysical characterization of tetrahydroxyphenyl porphyrin Zn(II) and V(IV) complexes: experimental and DFT study
    (Springer Nature, 2023-06-21) Diaz-Uribe, Carlos; Rangel, Daily; Vallejo, William; Valle, Roger; Hidago-Rosa, Yoan; Zarate, Ximena; Schott, Eduardo
    Photodynamic therapy (PDT) is a promising technique for the treatment of various diseases. In this sense, the singlet oxygen quantum yield (Φ∆) is a physical–chemical property that allows to stablish the applicability of a potential photosensitizers (PS) as a drug for PDT. In the herein report, the Φ∆ of three photosensitizers was determined: metal-free tetrahydroxyphenyl porphyrin (THPP), THPP-Zn and the THPP-V metal complexes. Their biological application was also evaluated. Therefore, the in vitro study was carried out to assess their biological activity against Escherichia coli. The metal-porphyrin complexes exhibited highest activities against the bacterial strain Escherichia coli. at the highest concentration (175 μg/mL) and show better activity than the free base ligand (salts and blank solution). Results indicated a relation between Φ∆ and the inhibitory activity against Escherichia coli, thus, whereas higher is the Φ∆, higher is the inhibitory activity. The values of the Φ∆ and the inhibitory activity follows the tendency THPP-Zn > THPP > THPP-V. Furthermore, quantum chemical calculations allowed to gain deep insight into the electronic and optical properties of THPP-Zn macrocycle, which let to verify the most probable energy transfer pathway involved in the singlet oxygen generation.
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    Ítem
    UiO-66(Zr) as drug delivery system for non-steroidal anti-inflammatory drugs
    (Elsevier, 2024-06-06) Salazar, Javier; Hidalgo-Rosa, Yoan; Burboa, Pia C.; Escalona, Néstor; Leiva, Angel; Zarate, Ximena; Schott, Eduardo
    The toxicity for the human body of non-steroidal anti-inflammatory drugs (NSAIDs) overdoses is a consequence of their low water solubility, high doses, and facile accessibility to the population. New drug delivery systems (DDS) are necessary to overcome the bioavailability and toxicity related to NSAIDs. In this context, UiO-66(Zr) metal-organic framework (MOF) shows high porosity, stability, and load capacity, thus being a promising DDS. However, the adsorption and release capability for different NSAIDs is scarcely described. In this work, the biocompatible UiO-66(Zr) MOF was used to study the adsorption and release conditions of ibuprofen, naproxen, and diclofenac using a theoretical and experimental approximation. DFT results showed that the MOF-drug interaction was due to an intermolecular hydrogen bond between protons of the groups in the defect sites, (μ3 − OH, and − OH2) and a lone pair of oxygen carboxyl functional group of the NSAIDs. Also, the experimental results suggest that the solvent where the drug is dissolved affects the adsorption process. The adsorption kinetics are similar between the drugs, but the maximum load capacity differs for each drug. The release kinetics assay showed a solvent dependence kinetics whose maximum liberation capacity is affected by the interaction between the drug and the material. Finally, the biological assays show that none of the systems studied are cytotoxic for HMVEC. Additionally, the wound healing assay suggests that the UiO-66(Zr) material has potential application on the wound healing process. However, further studies should be done.