Theoretical investigation of the molecular structure and molecular docking of etoricoxib
Author
dc.contributor.author
Sadasivam, Kandasamy
Author
dc.contributor.author
Salgado Morán, Guillermo
Author
dc.contributor.author
Mendoza Huizar, Luis Humberto
Author
dc.contributor.author
Cardona Villada, Wilson
Author
dc.contributor.author
Gerli Candia, Lorena
Author
dc.contributor.author
Meneses Olmedo, Lorena Maribel
Author
dc.contributor.author
Cuesta Hoyos, Sebastián
Admission date
dc.date.accessioned
2020-10-27T13:40:10Z
Available date
dc.date.available
2020-10-27T13:40:10Z
Publication date
dc.date.issued
2020
Cita de ítem
dc.identifier.citation
J. Chil. Chem. Soc., 65, N°2 (2020)
es_ES
Identifier
dc.identifier.issn
0717-9707
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/177397
Abstract
dc.description.abstract
In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and omega B97XD) level of theory, at the gas, aqueous and ethanol phases. Through the chemical reactivity descriptors derived from the DFT, it was possible to find that Etoricoxib structure exhibits a major chemical activity in water and ethanol phases in comparison to the gas phase, which suggests this drug would be more active in biological solvents like in blood, tissues and places where the ciclooxigenasa 2 (COX)-2 is found. In addition, a molecular docking analysis was conducted to study the interaction of Etoricoxib with the COX-2 active site. The results suggest that Etoricoxib interacts with 19 amino acid residues inside the COX-2 active site.
es_ES
Patrocinador
dc.description.sponsorship
Consejo Nacional de Ciencia y Tecnologia (CONACyT)
CB(2015)-257823