Prediction of the mode of interaction between monoterpenes and the nitroreductase from Enterobacter cloacae by docking simulation

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.