Study on the binding characteristics of hydroxylated polybrominated diphenyl ethers and thyroid transporters using the multispectral technique and computational simulation.

Wei, Yuchen; Yi, Zhongsheng; Xu, Jie; Yang, Wu; Yang, Lulu; Liu, Hongyan

Wei, Yuchen; Yi, Zhongsheng; Xu, Jie; Yang, Wu; Yang, Lulu; Liu, Hongyan.

Afiliación

Wei Y; a Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, College of Chemistry and Bioengineering , Guilin University of Technology , Guilin 541004 , China.
Yi Z; a Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, College of Chemistry and Bioengineering , Guilin University of Technology , Guilin 541004 , China.
Xu J; a Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, College of Chemistry and Bioengineering , Guilin University of Technology , Guilin 541004 , China.
Yang W; a Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, College of Chemistry and Bioengineering , Guilin University of Technology , Guilin 541004 , China.
Yang L; a Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, College of Chemistry and Bioengineering , Guilin University of Technology , Guilin 541004 , China.
Liu H; a Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, College of Chemistry and Bioengineering , Guilin University of Technology , Guilin 541004 , China.

J Biomol Struct Dyn ; 37(6): 1402-1413, 2019 Apr.

Article en En | MEDLINE | ID: mdl-29620440

Asunto(s)

Éteres Difenilos Halogenados/química; Modelos Moleculares; Proteínas de Unión a Tiroxina/química; Sitios de Unión; Éteres Difenilos Halogenados/metabolismo; Ligandos; Simulación del Acoplamiento Molecular; Simulación de Dinámica Molecular; Estructura Molecular; Unión Proteica; Espectroscopía Infrarroja por Transformada de Fourier; Relación Estructura-Actividad; Termodinámica; Proteínas de Unión a Tiroxina/metabolismo

Palabras clave

4 hydroxy-2,2',3,4,5,5',6- heptabromodiphenyl ether (4-OH-BDE187); 4 hydroxy-2,2',3,4',5,6,6'- heptabromodiphenyl ether (4-OH-BDE188); 4'-hydroxy-2, 2',4,5'- tetrabromodiphenyl ether (4'-OH-BDE49); Genetic algorithm (GA); Hydroxylated polybrominated diphenyl ethers (OH-PBDEs); Molecular dynamics (MD); Polybrominated diphenyl ethers (PBDEs); Radius of gyration (Rg); Root mean square deviations (RMSD); Root mean square fluctuation (RMSF); Thyroid hormone (T4); Thyroid transporter (TTR); Triiodothyronine (T3); Tris(hydroxymethyl)aminomethane (Tris); hydroxylated polybrominated diphenyl ethers; molecular docking; molecular dynamics simulation; spectroscopy; thyroid transporter

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Modelos Moleculares / Proteínas de Unión a Tiroxina / Éteres Difenilos Halogenados Tipo de estudio: Prognostic_studies Idioma: En Revista: J Biomol Struct Dyn Año: 2019 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido

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