title: [Biodegradation mechanism of DDT and chlorpyrifos using molecular simulation].
abstract: In order to explore the microscopic degradation mechanism of organic pesticides degrading enzymes, we used molecular docking method to investigate the binding modes of DDT to laccase and chlorpyrifos to organophosphorus hydrolase, and obtained the corresponding complex structures. According to the principle of minimum scoring, the results showed that the MolDock scores were -103.134 and -111.626, re-rank scores were -72.858 and -80.261, respectively. And we used LPC/CSU server search the interactions between organic pesticides and their degrading enzymes. Our results showed that hydrophobic interaction was the strongest contacts in DDT-laccase complex, and both hydrogen bonds and hydrophobic interactions were the strongest contacts when chlorpyrifos-organophosphorus hydrolase complex. The amino acid residues Tyr224 in laccase and Arg254 in organophosphorus hydrolase were detected to play significant roles in catalytic processes.
authors.affiliation: College of Environmental Science and Engineering, Hunan University, Changsha 410082, China. linyuzhen212@hotmail.com
authors.forename: Yu-Zhen
authors.initials: YZ
authors.lastname: Lin
authors.forename: Guang-Ming
authors.initials: GM
authors.lastname: Zeng
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.forename: Ming
authors.initials: M
authors.lastname: Chen
authors.forename: Min
authors.initials: M
authors.lastname: Jiang
authors.forename: Jia-Chao
authors.initials: JC
authors.lastname: Zhang
authors.forename: Lun-Hui
authors.initials: LH
authors.lastname: Lu
authors.forename: Li-Feng
authors.initials: LF
authors.lastname: Liu
mesh_terms: D001419:Bacteria / Q000201:enzymology; D001673:Biodegradation, Environmental; D002384:Catalysis; D004390:Chlorpyrifos / Q000302:isolation & purification / Q000378:metabolism*; D003634:DDT / Q000302:isolation & purification / Q000378:metabolism*; D004785:Environmental Pollutants / Q000302:isolation & purification / Q000378:metabolism*; D005658:Fungi / Q000201:enzymology; D006867:Hydrolases / Q000378:metabolism*; D042845:Laccase / Q000378:metabolism*; D062105:Molecular Docking Simulation
chemical_list: D004785:Environmental Pollutants; D003634:DDT; D042845:Laccase; D006867:Hydrolases; D004390:Chlorpyrifos