THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB

ABSTRACT In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and ωB97XD) 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 Eto...

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Autores principales:	Sadasivam,Kandasamy, Salgado Moran,Guillermo, Mendoza-Huizar,Luis Humberto, Cardona Villada,Wilson, Gerli Candia,Lorena, Meneses-Olmedo,Lorena Maribel, Cuesta Hoyos,Sebastián
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2020
Materias:	Etoricoxib activity DFT COX-2 docking
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000204804
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spelling	oai:scielo:S0717-970720200002048042020-08-14THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIBSadasivam,KandasamySalgado Moran,GuillermoMendoza-Huizar,Luis HumbertoCardona Villada,WilsonGerli Candia,LorenaMeneses-Olmedo,Lorena MaribelCuesta Hoyos,Sebastián Etoricoxib activity DFT COX-2 docking ABSTRACT In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and ωB97XD) 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.65 n.2 20202020-06-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000204804en10.4067/S0717-97072020000204804
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Etoricoxib activity DFT COX-2 docking
spellingShingle	Etoricoxib activity DFT COX-2 docking Sadasivam,Kandasamy Salgado Moran,Guillermo Mendoza-Huizar,Luis Humberto Cardona Villada,Wilson Gerli Candia,Lorena Meneses-Olmedo,Lorena Maribel Cuesta Hoyos,Sebastián THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
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 ωB97XD) 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.
author	Sadasivam,Kandasamy Salgado Moran,Guillermo Mendoza-Huizar,Luis Humberto Cardona Villada,Wilson Gerli Candia,Lorena Meneses-Olmedo,Lorena Maribel Cuesta Hoyos,Sebastián
author_facet	Sadasivam,Kandasamy Salgado Moran,Guillermo Mendoza-Huizar,Luis Humberto Cardona Villada,Wilson Gerli Candia,Lorena Meneses-Olmedo,Lorena Maribel Cuesta Hoyos,Sebastián
author_sort	Sadasivam,Kandasamy
title	THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
title_short	THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
title_full	THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
title_fullStr	THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
title_full_unstemmed	THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
title_sort	theoretical investigation of the molecular structure and molecular docking of etoricoxib
publisher	Sociedad Chilena de Química
publishDate	2020
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000204804
work_keys_str_mv	AT sadasivamkandasamy theoreticalinvestigationofthemolecularstructureandmoleculardockingofetoricoxib AT salgadomoranguillermo theoreticalinvestigationofthemolecularstructureandmoleculardockingofetoricoxib AT mendozahuizarluishumberto theoreticalinvestigationofthemolecularstructureandmoleculardockingofetoricoxib AT cardonavilladawilson theoreticalinvestigationofthemolecularstructureandmoleculardockingofetoricoxib AT gerlicandialorena theoreticalinvestigationofthemolecularstructureandmoleculardockingofetoricoxib AT menesesolmedolorenamaribel theoreticalinvestigationofthemolecularstructureandmoleculardockingofetoricoxib AT cuestahoyossebastian theoreticalinvestigationofthemolecularstructureandmoleculardockingofetoricoxib
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THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB

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