Molecular modeling of isovitexin on the aryl hydrocarbon receptor: pharmacological potentialities

Authors

  • Oscar Guillermo Collado-García Departamento Química. Laboratorio de Biotecnología y Química de las Plantas (LaBioQuiP). Facultad de Ciencias Aplicadas. Universidad de Camagüey Ignacio Agramonte Loynaz, Camagüey, Cuba
  • Orlando Alejandro Abreu-Guirado Departamento de Ciencia y Tecnología de los Alimentos. Laboratorio de Biotecnología y Química de las Plantas (LaBioQuiP). Facultad de Ciencias Aplicadas. Universidad de Camagüey Ignacio Agramonte Loynaz, Camagüey, Cuba
  • Paul Cos Laboratory of Parasitology, Microbiology and Hygiene. University of Antwerp, Belgium
  • Hans De Winter Laboratory of Medicinal Chemistry. University of Antwerp, Belgium
  • Enrique Molina-Pérez Departamento Química. Laboratorio de Biotecnología y Química de las Plantas (LaBioQuiP). Facultad de Ciencias Aplicadas. Universidad de Camagüey Ignacio Agramonte Loynaz, Camagüey, Cuba

Keywords:

AHR;cáncer; Isovitexina,;ITU; acoplamiento molecular

Abstract

The aryl hydrocarbon receptor (AHR) is a class I protein (bHLH-PAS). It is overexpressed in cancer and also has indirect biological functions related to certain pro-inflammatory effects. Isovitexin is a glycosylated flavonoid present in plants such as Piper aduncum, which is traditionally used to treat urinary tract infections (UTI). The interaction of Isovitexin on the AHR was determined by molecular docking, in a model of the dimerization domain of the AHR:ARNT heterodimer using the MOE 2019.01 program. The binding sites of Isovitexin on the AHR and its AHR:ARNT complex are different. The bHLH/PAS-A interface is proposed as an active binding site. Isovitexin may be active in blocking AHR:ARNT. The presence of the glycoside may be important for the antagonistic behavior of the flavonoids. Antitumor and anti-inflammatory activities are estimated for the treatment of UTIs in Isovitexin.

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Published

2023-12-18

How to Cite

Collado-García, O. G., Abreu-Guirado, O. A., Cos, P., De Winter, H., & Molina-Pérez, E. (2023). Molecular modeling of isovitexin on the aryl hydrocarbon receptor: pharmacological potentialities. Revista Cubana De Química, 35(3), 514–530. Retrieved from https://cubanaquimica.uo.edu.cu/index.php/cq/article/view/5352

Issue

Vol. 35 No. 3 (2023)

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Artículos

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Copyright (c) 2024 Oscar Guillermo Collado-García, Orlando Alejandro Abreu-Guirado, Paul Cos, Hans De Winter, Enrique Molina-Pérez

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