title: The effect of sarafloxacin on Cu/ZnSOD structure and activity.
abstract: The effect of sarafloxacin to Cu/ZnSOD was evaluated via investigating the change in Cu/ZnSOD structure and the structure basis activity upon sarafloxacin binding. Multi-spectroscopic methods, isothermal titration microcalorimetry (ITC) and molecular docking method were adopted in this study. Sarafloxacin binds to Cu/ZnSOD mainly through hydrophobic and hydrogen bond forces and tends to be saturated as the molar ratio of sarafloxacin to Cu/ZnSOD reaches 4. The binding changed the microenvironment around Tyr and the secondary structure of Cu/ZnSOD but did not affect the activity of Cu/ZnSOD. Molecular docking study revealed that sarafloxacin binds into a hydrophobic area with possibility to form hydrogen bonds with Tyr 108, Asp 25, Pro 100 and Ser 103 of Cu/ZnSOD. The binding area locates on the surface of β-barrel close to the second Greek key loop (GK2) and V-loop but far away from the active site and active site channel of Cu/ZnSOD. These promoted the understanding of the experiment phenomenons. The binding of sarafloxacin does not affect the activity of Cu/ZnSOD should attribute to the binding not to change the microenvironment of Cu/ZnSOD active site and active site channel.
authors.affiliation: School of Environmental Science and Engineering, China-America CRC for Environment & Health, Shandong University, 27# Shanda South Road, Jinan 250100, Shandong Province, PR China; School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong Province, PR China.
authors.forename: Zhaozhen
authors.initials: Z
authors.lastname: Cao
authors.affiliation: School of Environmental Science and Engineering, China-America CRC for Environment & Health, Shandong University, 27# Shanda South Road, Jinan 250100, Shandong Province, PR China. Electronic address: rutaoliu@sdu.edu.cn.
authors.forename: Rutao
authors.initials: R
authors.lastname: Liu
authors.affiliation: China Research Institute of Daily Chemical Industry, Taiyuan 030001, Shanxi Province, PR China.
authors.forename: Ziliang
authors.initials: Z
authors.lastname: Dong
authors.affiliation: School of Environmental Science and Engineering, China-America CRC for Environment & Health, Shandong University, 27# Shanda South Road, Jinan 250100, Shandong Province, PR China.
authors.forename: Xinping
authors.initials: X
authors.lastname: Yang
authors.affiliation: Laboratory of Molecular Design and Drug Discovery, School of Basic Science, China Pharmaceutical University, Nanjing 210009, PR China.
authors.forename: Yadong
authors.initials: Y
authors.lastname: Chen
mesh_terms: D000818:Animals; D000900:Anti-Bacterial Agents / Q000378:metabolism*; D002939:Ciprofloxacin / Q000031:analogs & derivatives* / Q000378:metabolism; D004789:Enzyme Activation / Q000187:drug effects; D062105:Molecular Docking Simulation; D011485:Protein Binding; D011487:Protein Conformation / Q000187:drug effects; D013482:Superoxide Dismutase / Q000737:chemistry / Q000378:metabolism*; D013552:Swine
chemical_list: D000900:Anti-Bacterial Agents; D002939:Ciprofloxacin; D013482:Superoxide Dismutase; C047224:sarafloxacin
keywords: Cu/ZnSOD; Enzyme activity; ITC; Molecular docking; Multi-spectroscopic methods; Sarafloxacin