Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations
Fig 8
(a) Estimated binding energy per trajectory, (b) CoM distances, and (c) RMSD of the backbone atoms from the initial conformational of PubChem-155-924-621 (in dark cyan), PubChem-127-032-794 (in blue), PubChem-155-923-972 (in violet), and PBTZ169 (in black) towards DprE1 enzyme during the 100 ns MD course.