Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations
Fig 2
(a) Superimposition illustration of the predicted docking pose (in pink) and the native binding mode of PBTZ169 (in dark cyan), (b) 3D and (c) 2D molecular interactions of the expected docking pose of PBTZ169 complexed with DprE1 enzyme.