English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

espanolEn este estudio, se presenta la modelacion computacional de la interaccion del paracetamol y su metabolito activo, el 4-aminofenol, con las enzimas Ciclooxigenasa 1 y Ciclooxigenasa 2. El objetivo fue utilizar metodos computacionales para explicar, a nivel molecular, la baja actividad antinflamatoria del paracetamol mediante su interaccion con las enzimas Ciclooxigenasa 1 y 2. Se utilizaron metodos mecanico cuanticos para la optimizacion de los ligandos y acoplamiento molecular para modelar la interaccion de estos ligandos con las enzimas y sus sitios activos. Los resultados obtenidos muestran que las conformaciones con mas afinidad para paracetamol y 4-aminofenol no se encuentran en el sitio activo de la Ciclooxigenasa 1. Comparaciones con el acido araquidonico muestran que las energias de enlace son alrededor de 1 kcal/mol mayores, lo cual indica una inhibicion leve. Para el caso de la Ciclooxigenasa 2, los resultados obtenidos son similares, lo cual sugiere que el mecanismo de accion principal del paracetamol o su metabolito primario no se da por inhibicion de las Ciclooxigenasas. Este resultado concuerda con las diferencias en la accion farmacologica y efectos secundarios que tiene el paracetamol con respecto a moleculas del mismo grupo como el ibuprofeno. EnglishIn this research, a docking study of the interaction of Paracetamol and its active metabolite, 4- aminophenol, with the enzymes Cyclooxygenase 1 and Cyclooxygenase 2 is presented. The objective of this project was to use computational methods to explain, in a molecular level, the weak anti-inflammatory activity of Paracetamol by its interaction with the enzymes Cyclooxygenase 1 and 2. Quantum Mechanical methods were used for ligand optimization while Molecular Docking was used to model the interaction of these ligands with the enzymes and their active sites. Results obtained show that the poses with most affinity for Paracetamol and 4-aminophenol were not found in the active site of Cyclooxygenase 1. Comparison with arachidonic acid shows that the binding energies are about 1 kcal/mol higher indicating a weak inhibition. In the case of Cyclooxygenase 2, the results obtained were similar. This suggests that the main mechanism of action of Paracetamol is not given by the inhibition of the Cyclooxygenase 1 or 2 by this active ingredient or its primary metabolite. These results are in agreement with the differences in the pharmacological action and side effects that Paracetamol has against molecules of the same group such as Ibuprofen.

Modelación molecular de la interacción del paracetamol y el 4-aminofenol con las enzimas Ciclooxigenasa 1 y 2