Molecular modeling and structural analysis of some tetrahydroindazole and cyclopentanepyrazole derivatives as COX-2 inhibitors

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dc.contributor.authorPolo-Cuadrado, E.
dc.contributor.authorAcosta-Quiroga, K.
dc.contributor.authorRojas-Peña, C.
dc.contributor.authorRodriguez-Nuñez, Y.
dc.date.accessioned2022-08-05T14:20:09Z
dc.date.available2022-08-05T14:20:09Z
dc.date.issued2022-02
dc.descriptionIndexación: Scopus.es
dc.description.abstractIn an attempt to rationalize the search for new potential anti-inflammatory compounds on the COX-2 enzyme, we carried out an in silico protocol that successfully combines the prediction of physicochemical and pharmacokinetic properties, molecular docking, molecular dynamic simulation, and free energy calculation. Starting from a small library of compounds synthesized previously, it was found that 70% of the compounds analyzed satisfy with the associated values to physicochemical principles as key evaluation parameters for the drug-likeness; all the compounds presented good gastrointestinal absorption and cerebral permeability and they showed an interaction with the Arg 106 residue of the COX-2 isoenzyme. Finally, it was obtained that compound 3ab has a binding mode, binding energy, and stability in the active site of COX-2 like the reference drug celecoxib, suggesting that this compound could become a powerful candidate in the inhibition of the COX-2 enzyme. In addition, we realized the crystallographic analysis of compounds 3j, 3r, and 3t defining the crystal parameters and the Packing interactions.es
dc.description.urihttps://www-sciencedirect-com.recursosbiblioteca.unab.cl/science/article/pii/S1878535221005554?via%3Dihub
dc.identifier.citationArabian Journal of Chemistry, Volume 15, Issue 2, February 2022, Article number 103540es
dc.identifier.doi10.1016/j.arabjc.2021.103540
dc.identifier.issn1878-5352
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/23462
dc.language.isoenes
dc.publisherElsevier B.V.es
dc.rights.licenseAtribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)
dc.rights.urihttps://s100.copyright.com/AppDispatchServlet?publisherName=ELS&contentID=S1878535221005554&orderBeanReset=true
dc.subjectCOX-2 enzymees
dc.subjectCrystal structurees
dc.subjectMolecular Dockinges
dc.subjectMolecular dynamics simulationes
dc.subjectPyrazolees
dc.subjectTetrahydroindazolees
dc.titleMolecular modeling and structural analysis of some tetrahydroindazole and cyclopentanepyrazole derivatives as COX-2 inhibitorses
dc.typeArtículoes
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