Your browser doesn't support javascript.
loading
Investigation of interaction modes involved in alkaline phosphatase and organophosphorus pesticides via molecular simulations.
Chu, Yu-Hao; Li, Yuan; Wang, Yu-Tang; Li, Bin; Zhang, Ying-Hua.
Afiliación
  • Chu YH; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
  • Li Y; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
  • Wang YT; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
  • Li B; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
  • Zhang YH; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China. Electronic address: yinghuazhang@neau.edu.cn.
Food Chem ; 254: 80-86, 2018 Jul 15.
Article en En | MEDLINE | ID: mdl-29548476
Organophosphorus pesticides (OPPs) are widely used in agricultural production but cause serious pollution. Alkaline phosphatase (ALP) has been implemented to enhance the degradation of OPPs. Deciphering the structural and energetic determinants of OPPs-ALP interaction harbors the potential to understand key biodegradation processes of pesticides at the molecular level. With this aim, the binding modes of OPPs and ALP were studied using computational methods as molecular docking.The CASTp server was used to predict the active site residues. The Discovery Studio Visualizer was used for docking analysis. The results show that OPPs have high binding affinities to ALP with the free energy in the range of-7.68 to-4.06 Kcal mol-1. OPPs and ALP mainly form hydrogen bonds, and amino acid residues, Gln375, Asp55, and Thr413 play important roles in the catalysis process. The experimental data of the OPPs instability in the ALP system is consistent with the binding energy.
Asunto(s)
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Compuestos Organofosforados / Plaguicidas / Fosfatasa Alcalina / Simulación del Acoplamiento Molecular Idioma: En Revista: Food Chem Año: 2018 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Compuestos Organofosforados / Plaguicidas / Fosfatasa Alcalina / Simulación del Acoplamiento Molecular Idioma: En Revista: Food Chem Año: 2018 Tipo del documento: Article Pais de publicación: Reino Unido