Figure 5.

Computational docking with PDB file 2GSS as a reference structure. (a) CF hydroxyl oxygen atoms in a phenyl ring formed a hydrogen bond with active site amino acid TYR7. Methoxy oxygen atoms in the same phenyl ring formed a hydrogen bond with active site amino acid TYR106. Hydroxyl hydrogen atoms in another phenyl ring formed a hydrogen bond with the carbonyl oxygen atom of VAL35 in the active site. The conformation score was −11.0. (b) Ethacrynic acid's carbonyl oxygen atom forms a hydrogen bond with active site amino acid TYR108. The carboxyl oxygen atom forms a hydrogen bond with active site amino acid LEU52, and the hydroxyl oxygen atom forms a hydrogen bond with active site amino acid GLN51. The conformation score is −13.3.