Article
3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening.
Journal of medicinal chemistry - 11 Jul 2013
Hu Xin, Compton Jaimee R, Abdulhameed Mohamed Diwan M, Marchand Charles L, Robertson Kelly L, Leary Dagmar H, Jadhav Ajit, Hershfield Jeremy R, Wallqvist Anders, Friedlander Arthur M, Legler Patricia M
Abstract excerpt
In this study, we describe novel inhibitors against Francisella tularensis SchuS4 FabI identified from structure-based in silico screening with integrated molecular dynamics simulations to account for induced fit of a flexible loop crucial for inhibitor binding. Two 3-substituted indoles, 54 and 57, preferentially bound the NAD(+) form of the enzyme and inhibited growth of F. tularensis SchuS4 at concentrations...
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