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Theoretical investigation of the molecular structure and molecular docking of etoricoxib
Sadasivam, Kandasamy
Salgado-Moran, Guillermo
Mendoza-Huizar, Luis Humberto
Cardona-Villada, Wilson
Meneses-Olmedo, Lorena Maribel
Cuesta-Hoyos, Sebastián
Journal of the Chilean Chemical Society
2020
In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and 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.
Etoricoxib
Activity
DFT
COX-2
Docking
Ciencias químicas