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. 2020 Aug 13;11:1852. doi: 10.3389/fmicb.2020.01852

FIGURE 4.

FIGURE 4

(A–F) Interactions of the docked compounds, gallic acid, resveratrol, and rutin. The 2D orientations of the docked compounds are shown. The putative interactions with PBP2a (PDB: 4CJN) and KAS III (PDB: 6A9N) are shown with different colors. (A) Gallic acid vs. PBP2a (PDB:4CJN): ΔG = –5.5 kcal/mol; Ki = 94.10 μM; (B) resveratrol vs. PBP2a (PDB:4CJN): ΔG = –6.7 kcal/mol; Ki = 12.40 μM; (C) Rutin vs. PBP2a (PDB:4CJN): ΔG = –8.5 kcal/mol; Ki = 0.60 μM; (D) gallic acid vs. KAS III (PDB:6A9N): ΔG = –5.7 kcal/mol; Ki = 67.18 μM; (E) resveratrol vs. KAS III (PDB:6A9N): ΔG = –6.8 kcal/mol; Ki = 10.52 μM; (F) rutin vs. KAS III (PDB:6A9N): ΔG = –9.0 kcal/mol; Ki = 0.26 μM.