THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB

Mendoza-Huizar, Luis Humberto; Sadasivam, Kandasamy; Salgado Moran, Guillermo; Cardona Villada, Wilson; Gerli Candia, Lorena; Meneses-Olmedo, Lorena Maribel; Cuesta Hoyos, Sebastián

dc.creator	Mendoza-Huizar, Luis Humberto
dc.creator	Sadasivam, Kandasamy
dc.creator	Salgado Moran, Guillermo
dc.creator	Cardona Villada, Wilson
dc.creator	Gerli Candia, Lorena
dc.creator	Meneses-Olmedo, Lorena Maribel
dc.creator	Cuesta Hoyos, Sebastián
dc.date	2020-07-18
dc.date.accessioned	2020-07-29T16:48:46Z
dc.date.available	2020-07-29T16:48:46Z
dc.identifier	http://www.jcchems.com/index.php/JCCHEMS/article/view/1357
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/147168
dc.description	In this work, a computational chemical study of Etoricoxib was carried out at the B3LYP/6311G(d,p) 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.	en-US
dc.format	application/pdf
dc.language	eng
dc.publisher	Sociedad Chilena de Química	en-US
dc.relation	http://www.jcchems.com/index.php/JCCHEMS/article/view/1357/386
dc.rights	Copyright (c) 2020 Journal of the Chilean Chemical Society	en-US
dc.rights	https://creativecommons.org/licenses/by-nc-sa/4.0	en-US
dc.source	Journal of the Chilean Chemical Society; Vol 65 No 2 (2020): Journal of the Chilean Chemical Society; 4804-4806	en-US
dc.source	0717-9707
dc.source	0717-9324
dc.subject	etoricoxib	en-US
dc.subject	activity	en-US
dc.subject	DFT	en-US
dc.subject	COX-2	en-US
dc.subject	docking	en-US
dc.title	THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB	en-US
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion

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