title: The effects of acrylamide on brain creatine kinase: inhibition kinetics and computational docking simulation.
abstract: The occurrence of acrylamide is frequently observed in processed foods. Therefore, the harmful effects of acrylamide on metabolic enzymes are important to understand. We studied the inhibitory effects of acrylamide on the brain creatine kinase (CK-BB). We found that CK-BB was kinetically inactivated by acrylamide accompanied by the disruption of the hydrophobic surface. Acrylamide mainly interacted with the thiol (-SH) residue of CK-BB and resulted in alkylation. A computational docking simulation supported that acrylamide directly bound to the active site of CK-BB where cysteine and glycine residues interacted mainly. The inhibition kinetics combined with computational prediction can be useful in order to have insights into the mechanisms regarding environmentally hazardous factors at the molecular level.
authors.affiliation: Department of Environmental Health, School of Public Health and Tropical Medicine, Southern Medical University, Guangzhou 510515, PR China.
authors.forename: Zhi-Rong
authors.initials: ZR
authors.lastname: Lü
authors.forename: He-Chang
authors.initials: HC
authors.lastname: Zou
authors.forename: Seong Jin
authors.initials: SJ
authors.lastname: Park
authors.forename: Daeui
authors.initials: D
authors.lastname: Park
authors.forename: Long
authors.initials: L
authors.lastname: Shi
authors.forename: Sang Ho
authors.initials: SH
authors.lastname: Oh
authors.forename: Yong-Doo
authors.initials: YD
authors.lastname: Park
authors.forename: Jong
authors.initials: J
authors.lastname: Bhak
authors.forename: Fei
authors.initials: F
authors.lastname: Zou
mesh_terms: D020106:Acrylamide / Q000494:pharmacology*; D000478:Alkylation / Q000187:drug effects; D000818:Animals; D003198:Computer Simulation; D052276:Creatine Kinase, BB Form / Q000037:antagonists & inhibitors* / Q000737:chemistry; D004789:Enzyme Activation / Q000187:drug effects; D057927:Hydrophobic and Hydrophilic Interactions; D007700:Kinetics; D008958:Models, Molecular; D011817:Rabbits; D013438:Sulfhydryl Compounds / Q000378:metabolism; D013499:Surface Properties / Q000187:drug effects
chemical_list: D013438:Sulfhydryl Compounds; D020106:Acrylamide; D052276:Creatine Kinase, BB Form