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Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations

Fig 5

Calculated binding energies of PubChem-155-924-621, PubChem-127-032-794, PubChem-155-923-972, and PBTZ169 complexed with DprE1 enzyme over 1, 10, 25, and 100 ns MD simulations.

doi: https://doi.org/10.1371/journal.pone.0314422.g005