IQUIBICEN 23947
INSTITUTO DE QUIMICA BIOLOGICA DE LA FACULTAD DE CIENCIAS EXACTAS Y NATURALES
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Focusing on Aryl hydrocarbon receptor (AhR) as an antiviral target for Zika infection. Homology modelling and molecular docking of the AhR with polyphenolic compounds
Autor/es:
ALAIMO A; GARCÍA CC; MARQUEZ AB
Lugar:
Twitter Congress UTC time Zone
Reunión:
Congreso; LatinXChem - Chemistry Congress; 2020
Institución organizadora:
Royal Society of Chemistry, ACS chemistry, ChemNanoMat, Springer, Wiley, entre otros
Resumen:
Zika virus (ZIKV) infection has been associated with congenital malformations in infected fetuses and severe neurological and ocular abnormalities. Currently, there are no specific vaccines or antivirals available to treat the virus, so the management and control of infections depend mainly on preventive measures. An attractive antiviral strategy is to target host cell factors because they are often used by multiple viruses and they are also less likely to develop drug resistance. Recently, a host cell factor has been found as a promising target, the aryl hydrocarbon receptor (AhR). AhR is a ligand-dependent transcript factor activated by a wide variety of chemical compounds, such as 2,3,7,8-tetrachlorodibenzo-dioxin (TCDD). It has been demonstrated that its inhibition reduces the Zika virus? replication. In this work, we have proposed two phytochemicals compounds, Resveratrol and Balcalein, as possibles ligands of this receptor. There is evidence that these bioactive compounds exhibit an inhibitory effect on the viral replication of the ZIKV and possess anti-inflammatory, antioxidant and anti-apoptotic properties. Since the AhR is not cristalized with high resolution, we have generated the structure of AhR using homology modeling and propose a binding mode of these phytochemicals compounds into the ligand binding site using molecular docking. We used Phyre2 to perform homology modelling and Autodock Vina for the molecular docking. Finally, we evaluated binding affinities and we compared the energy for both compounds. Analysis of the docking results showed that Resveratrol and Balcalein are able to bind to AhR with an affinity similar to the known ligand, TCDD.
