title: Study on the interaction of catalase with pesticides by flow injection chemiluminescence and molecular docking.
abstract: The interaction mechanisms of catalase (CAT) with pesticides (including organophosphates: disulfoton, isofenphos-methyl, malathion, isocarbophos, dimethoate, dipterex, methamidophos and acephate; carbamates: carbaryl and methomyl; pyrethroids: fenvalerate and deltamethrin) were first investigated by flow injection (FI) chemiluminescence (CL) analysis and molecular docking. By homemade FI-CL model of lg[(I0-I)/I]=lgK+nlg[D], it was found that the binding processes of pesticides to CAT were spontaneous with the apparent binding constants K of 10(3)-10(5) L mol(-1) and the numbers of binding sites about 1.0. The binding abilities of pesticides to CAT followed the order: fenvalerate>deltamethrin>disulfoton>isofenphos-methyl>carbaryl>malathion>isocarbophos>dimethoate>dipterex>acephate>methomyl>methamidophos, which was generally similar to the order of determination sensitivity of pesticides. The thermodynamic parameters revealed that CAT bound with hydrophobic pesticides by hydrophobic interaction force, and with hydrophilic pesticides by hydrogen bond and van der Waals force. The pesticides to CAT molecular docking study showed that pesticides could enter into the cavity locating among the four subdomains of CAT, giving the specific amino acid residues and hydrogen bonds involved in CAT-pesticides interaction. It was also found that the lgK values of pesticides to CAT increased regularly with increasing lgP, Mr, MR and MV, suggesting that the hydrophobicity and steric property of pesticide played essential roles in its binding to CAT.
authors.affiliation: Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Material Science, Northwest University, 229 North Taibai Road, Xi'an 710069, China.
authors.forename: Xijuan
authors.initials: X
authors.lastname: Tan
authors.affiliation: Key Laboratory of Western Mineral Resources and Geological Engineering of Ministry of Education, College of Earth Sciences and Land Resources, Chang'an University, 126 Yanta Road, Xi'an 710054, China.
authors.forename: Zhuming
authors.initials: Z
authors.lastname: Wang
authors.affiliation: Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Material Science, Northwest University, 229 North Taibai Road, Xi'an 710069, China.
authors.forename: Donghua
authors.initials: D
authors.lastname: Chen
authors.affiliation: Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Material Science, Northwest University, 229 North Taibai Road, Xi'an 710069, China.
authors.forename: Kai
authors.initials: K
authors.lastname: Luo
authors.affiliation: Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Material Science, Northwest University, 229 North Taibai Road, Xi'an 710069, China.
authors.forename: Xunyu
authors.initials: X
authors.lastname: Xiong
authors.affiliation: Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Material Science, Northwest University, 229 North Taibai Road, Xi'an 710069, China. Electronic address: songzhenghua@hotmail.com.
authors.forename: Zhenghua
authors.initials: Z
authors.lastname: Song
mesh_terms: D000818:Animals; D002374:Catalase / Q000737:chemistry / Q000378:metabolism*; D002417:Cattle; D017022:Flow Injection Analysis; D049449:Luminescence; D008163:Luminescent Measurements; D062105:Molecular Docking Simulation; D010575:Pesticides / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D013816:Thermodynamics
chemical_list: D010575:Pesticides; D002374:Catalase
keywords: Catalase; Flow injection chemiluminescence; Interaction mechanism; Molecular docking; Pesticides