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. 2022 Mar 18;78:103943. doi: 10.1016/j.ebiom.2022.103943

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© 2022 The Author(s)

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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Fig 5 — Determination of the binding model of plumbagin with Tet(X3)/Tet(X4). RMSD values of the Tet(X3)-plumbagin (a) and Tet(X4)-plumbagin (b) complex during the simulation. Three-dimensional (3D) structure determination of Tet(X3) (green color) (c) or Tet(X4) (blue color) (d) with plumbagin by molecular modeling analysis. (e) Overlapping 3D structures of Tet(X3)/plumbagin and Tet(X4)/plumbagin with similar binding sites. Decomposition of the binding energy on a per-residue basis in the binding sites of Tet(X3) (f) or Tet(X4) (g) with plumbagin. The binding constants (K_A) of plumbagin with Tet(X3) and its mutants (h), Tet(X4) and its mutants (i). Further, the synergistic activity of plumbagin with tetracyclines for the bacteria harbouring Tet(X3) mutants (Tet(X3)-M215A, Tet(X3)-L222A and Tet(X3)-F224A) (j) and Tet(X4) mutants (Tet(X4)-L219A, Tet(X4)-I234A and Tet(X4)-F221A) (k) were significantly decreased compared with the bacteria carrying WT-Tet(X).