Theoretical investigation of the molecular structure and molecular docking of etoricoxib

• Autores: Kandasamy Sadasivam, Guillermo Salgado Morán, L.H. Mendoza Huizar, Wilson Cardona Villada, Lorena Gerli-Candia, Lorena Meneses O., Sebastián Cuesta H
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 65, Nº. 2, 2020, págs. 4804-4806
• Idioma: inglés
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• Resumen

  • 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.