Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations
Fig 7
(a) The energy contribution of the most significant residues to the overall binding energy and (b) 2D molecular interactions of binding modes of (i) PubChem-155-924-621, (ii) PubChem-127-032-794, (iii) PubChem-155-923-972, and (iv) PBTZ169 complexed with DprE1 enzyme according to the final snapshot throughout a 100 ns MD simulation.