title: Prediction of the mode of interaction between monoterpenes and the nitroreductase from Enterobacter cloacae by docking simulation.
abstract: Monoterpenes from the essential oils of several plants have been shown to enhance the bactericidal activities of nitrofurantoin and furazolidone against the bacteria of Enterobacteriaceae family. In this study, computer-aided molecular modeling and docking techniques have been employed to simulate the theoretical mode of interaction between monoterpenes and Enterobacter cloacae nitroreductase. Enhancement of nitro drug potency in the presence of monoterpenes may be the result of modulation of nitroreductase activity. Binding nitroreductase with monoterpenes may decrease the efficient conversion of toxic reactive intermediates to final products lacking bactericidal activity.
authors.affiliation: Department of Biochemistry, Islamic Azad University, Sanandaj branch, Sanandaj, Iran.
authors.forename: Sako
authors.initials: S
authors.lastname: Mirzaie
authors.forename: Fatemeh
authors.initials: F
authors.lastname: Rafii
authors.forename: Katsuaki
authors.initials: K
authors.lastname: Yasunaga
authors.forename: Kunie
authors.initials: K
authors.lastname: Yoshunaga
authors.forename: Zargham
authors.initials: Z
authors.lastname: Sepehrizadeh
authors.forename: Shinji
authors.initials: S
authors.lastname: Kanno
authors.forename: Yu
authors.initials: Y
authors.lastname: Tonegawa
authors.forename: Ahmad
authors.initials: A
authors.lastname: Reza Shahverdi
mesh_terms: D019295:Computational Biology; D016972:Enterobacter cloacae / Q000201:enzymology*; D015233:Models, Statistical; D056004:Molecular Dynamics Simulation; D039821:Monoterpenes / Q000737:chemistry* / Q000378:metabolism*; D009601:Nitroreductases / Q000737:chemistry* / Q000378:metabolism*; D011485:Protein Binding; D015203:Reproducibility of Results; D013816:Thermodynamics
chemical_list: D039821:Monoterpenes; D009601:Nitroreductases