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. Author manuscript; available in PMC: 2024 Oct 23.
Published in final edited form as: J Nat Prod. 2022 Sep 13;85(10):2340–2350. doi: 10.1021/acs.jnatprod.2c00521

Figure 2.

Figure 2.

Proposed mechanism and calculated energy diagrams of the reaction of wifA and win with thiolate anion. (A) LC-MS chromatogram of Cys and GSH adducts of wifA and win. (B) Proposed reaction mechanism of wifA and win with the thiolate anion of Cys showing the formation of four possible covalent adducts. (C) Free energy profiles showing all four possible pathways for the reaction of wifA and win with the thiolate anion of Cys. Relative free energies were computed at the M06-2X/Def2-TZVP//M06-2X/6-31G* level of theory.