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Two-dimensional binding mode of the co-crystallized ligand (A) and validation of docking study (B), 2D binding mode and 3D binding modes of caryophyllene oxide (C,D), spathulenol (E,F), and trans-caryophyllene (G,H) in the active site of thymidine kinase of HSV (PDB ID: 1KI3): overlay of the experimental (green) and docked conformation (orange).
