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Chemical structure of combination ligands. Methyl salicylate-menthol-camphor (A), methyl salicylate-camphor-menthol (B), and camphor-methyl salicylate-menthol (C). The arrows show the methylene bridges artificially created to enable the possibility of docking the combination ligand with the enzyme. Note the drop in docking energy of B (−11.18 kcal/mol) when menthol and camphor position is interchanged from A (−12.68).
