Biofarmacia
URI permanente para esta comunidadhttps://dspace.ucacue.edu.ec/handle/ucacue/818
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Examinando Biofarmacia por Autor "010457623-6"
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Ítem Acceso Abierto Evaluación in silico de catequinas como inhibidores de la BETA-LACTAMASA TEM-1 de Escherichia coli(Universidad Católica de Cuenca., 2022) Luzuriaga Blandin, María Nicole; Carpio Arévalo, Juan Marcelo; 010457623-6Currently, the virulence factors of Escherichia coli, which cause antibiotic resistance, are a severe health problem worldwide. That is why new therapeutic alternatives are being sought through the research with computer programs into molecules that can help develop drugs . Objective: The objective of this research was to evaluate by in silicoexperiments the inhibitory capacity of plant catechins against the TEM-1 β-lactamase enzyme of Escherichia coli. Materials and methods: The methodology applied was an in silico experimental study based on a quantitative approach. The binding energies, interaction analysis, and ADME properties of 44 selected catechins were evaluated with the TEM-1 β-lactamase enzyme from Escherichia coli. Results: The results showed that catechins, especially those esterified to gallic acid, effectively inhibit the TEM-1 enzyme. Molecular docking studies of catechins in the Escherichia coli TEM-1 enzyme presented favorable binding energies, such as the top five molecules with energies from -8.7 to 7.9 kcal/mol. Furthermore, in the interaction analysis between the top five catechins and the TEM-1 enzyme, favorable interactions and binding with the amino acids of the active center were observed. Also, these molecules showed positive results in predicting ADME properties, with the probability that they could
