title: Molecular interaction of 2-mercaptobenzimidazole with catalase reveals a potentially toxic mechanism of the inhibitor.
abstract: 2-Mercaptobenzimidazole (MBI) is widely utilized as a corrosion inhibitor, copper-plating brightener and rubber accelerator. The residue of MBI in the environment possesses a potential risk to human health. In this work, the toxic interaction of MBI with the important antioxidant enzyme catalase (CAT) was investigated using spectroscopic and molecular docking methods under physiological conditions. MBI can spontaneously bind with CAT with one binding site through hydrogen bonds and van der Waals forces to form MBI-CAT complex. The molecular docking study revealed that MBI bound into the CAT interface of chains B and C, which led to some conformational and microenvironmental changes of CAT and further resulted in the inhibition of CAT activity. This present study provides direct evidence at a molecular level to show that exposure to MBI could induce changes in the structure and function of the enzyme CAT.
authors.affiliation: School of Environmental and Civil Engineering, Jiangnan University, 1800# Lihu Avenue, Wuxi 214122, PR China. Electronic address: tengyue@jiangnan.edu.cn.
authors.forename: Yue
authors.initials: Y
authors.lastname: Teng
authors.affiliation: School of Environmental and Civil Engineering, Jiangnan University, 1800# Lihu Avenue, Wuxi 214122, PR China.
authors.forename: Luyi
authors.initials: L
authors.lastname: Zou
authors.affiliation: School of Environmental and Civil Engineering, Jiangnan University, 1800# Lihu Avenue, Wuxi 214122, PR China.
authors.forename: Ming
authors.initials: M
authors.lastname: Huang
authors.affiliation: College of Population, Resources and Environment, Shandong Normal University, 88# Wenhua Road, Jinan 250014, PR China.
authors.forename: Wansong
authors.initials: W
authors.lastname: Zong
mesh_terms: D000818:Animals; D001562:Benzimidazoles / Q000737:chemistry* / Q000378:metabolism; D001665:Binding Sites; D002374:Catalase / Q000737:chemistry* / Q000378:metabolism; D002417:Cattle; D002942:Circular Dichroism; D007700:Kinetics; D062105:Molecular Docking Simulation; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D013050:Spectrometry, Fluorescence; D013816:Thermodynamics
chemical_list: D001562:Benzimidazoles; C030698:2-mercaptobenzimidazole; D002374:Catalase