Departamento de Química

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http://repositorioabierto.uantof.cl/handle/uantof/223

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Examinando Departamento de Química por Autor "Efraín Polo Cuadrado"

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  • Miniatura
    Ítem
    Crystal structure, quantum chemical insights, andmolecular docking studies ofNaryl-2-(N-disubstituted) acetamide compounds: potentialinhibitors for neurodegenerative enzymes
    (2024) Lorena Camargo Ayala; Mauricio Bedoya; Luis Prent Peñaloza; Efraín Polo Cuadrado; Iván Brito; Gerzon E. Delgado; Wendy González; Margarita Gutierrez
    The increase in and concern about neurodegenerative diseases continue to grow in an increasingly longlived world population. Therefore, the search for new drugs continues to be a priority for medicinal chemistry. We present here the synthesis of a series of compounds with acetamide nuclei. Their structures were established using UV-Visible, NMR, HRMS and IR techniques. Furthermore, we report the crystal structures that were obtained from compounds 5a–5d by X-ray diffraction. The compounds were evaluated as potential inhibitors of the monoxidase enzymes; A (MAO-A) and B (MAO-B), and cholinesterases; acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) through in silico studies using the induced fit docking (IFD) method and binding free energy (DGbind) calculations by the MMGBSA method. Interestingly, compounds 5b, 5c and 5d showed much better DGbind than the reference drug Zonisamide. Compound 5c is the best in the series, which indicates a potential selective affinity of our compounds against MAO-B, which could be a promising finding in the search for new drugs for Parkinson's disease treatment. The acetamide crystal exhibits moderate NLO properties suggesting that it could be considered a potential candidate for application in nonlinear optical devices.
  • Miniatura
    Ítem
    Nonlinear optical and spectroscopic properties,thermal analysis, and hemolytic capacity evaluationof quinoline-1,3-benzodioxole chalcone
    (2024) Efraín Polo Cuadrado; Edison Osorio; Karen Acosta Quiroga; Paola Andrea Camargo Ayala; Iván Brito; Jany Rodriguez; Joel B. Alderete; Oscar Forero Doria; Edgard Fabián Blanco Acuña; Margarita Gutiérrez
    This article describes the synthesis, characterization (1H NMR,13C NMR, FT-IR, HRMS and XRD), UV-Vis absorption and fluorescence spectra, theoretical analysis, evaluation of nonlinear optical properties(NLO), thermal analysis and determination of the hemolytic capacity of the compound (E)-N-(4-(3-(benzo[d][1,3]dioxol-5-yl)acryloyl)phenyl)quinoline-3-carboxamide (5). Radiological findings showed that compound (5) crystallized in space group Pca21. Furthermore, theoretical DFT studies performed with the B3LYP and M062X functionals showed good agreement with the experimental results and provided valuable information on the molecular and electronic structure, reactivity, polarizability, and kinematic stability of the compound. Besides, compound (5) did not show any hemolytic effect on human erythrocytes and exhibited strong NLO properties. The TG and DTA thermograms of quinoline–chalcone(5) revealed a multi-step thermal decomposition process with a total mass loss of 83.2%, including water content loss. The DTA curves exhibited endothermic peaks corresponding to decomposition steps,melting point, and thermochemical transition. Additionally, exothermic peaks in the DTA thermograms align with significant mass loss, confirming the compound's melting point and water content, as validated by X-ray diffraction analysis. These results contribute to the advancement of research on compounds with NLO properties and offer a promising avenue for the development of substances potentially applicable to optical devices in the biomedical field.