TY - JOUR
T1 - THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
AU - Sadasivam, Kandasamy
AU - Salgado Moran, Guillermo
AU - Mendoza-Huizar, Luis Humberto
AU - Cardona Villada, Wilson
AU - Gerli Candia, Lorena
AU - Meneses-Olmedo, Lorena Maribel
AU - Cuesta Hoyos, Sebastián
N1 - Publisher Copyright:
© 2020 Sociedad Chilena de Quimica. All rights reserved.
PY - 2020/6
Y1 - 2020/6
N2 - 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.
AB - 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.
KW - Activity
KW - COX-2
KW - DFT
KW - Docking
KW - Etoricoxib
UR - http://www.scopus.com/inward/record.url?scp=85090580723&partnerID=8YFLogxK
U2 - 10.4067/S0717-97072020000204804
DO - 10.4067/S0717-97072020000204804
M3 - Article
AN - SCOPUS:85090580723
SN - 0717-9324
VL - 65
SP - 4804
EP - 4806
JO - Journal of the Chilean Chemical Society
JF - Journal of the Chilean Chemical Society
IS - 2
ER -