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. 2021 Jun 30;16(6):e0253572. doi: 10.1371/journal.pone.0253572

Fig 3. Molecular dynamics simulations of compound 3 –xanthine oxidase (XO) protein complex.

Fig 3

(A) Root mean square deviation of protein (azure) and compound (red signal); (B). The number of atoms of compound 3; (C) Root mean square fluctuation of compound 3 fitted on the XO protein; (D) 3D molecular dynamics simulations presenting binding modes of compound 3 to Glu 802 and Thr 1010 residues of XO via two H-bonds; (E) The common interactions (> 30.0% of the simulation time up to 50.05 nanoseconds); (F) The interaction percentage of compound 3 with surrounding residues. Green ball-and-stick: ligand; black: carbon atoms; red: oxygen atoms; blue: nitrogen atoms.