In silico study of the xanthine oxidase enzyme inhibition by the essential oil compounds of Myrtus communis plant in the treatment of gout disease

The present study demonstrates natural inhibition of xanthine oxidase enzyme (XO) in the treatment of gout disease where the essential oil compounds of Myrtus communis plant were used. To understand the interaction and effect of this compounds with xanthine oxidase enzyme; two computational chemistry theoretical methods were used; the molecular docking, and molecular dynamics simulations. The natural compounds with percentage higher than 0.1% containing M. communis plant were investigated such as α-pinene, isobutyl isobutyrate, myrtenol, myrtenyl acetate, eucalyptol, neryl acetate, and a-therpineole. Results reveal that the stability of natural compounds-XO complexes increased the complementarity between the ligands and the enzyme. The compounds containing plant with medium percentage demonstrated the best score and high activity and strong interaction of 2.5 Å, such as the neryl acetate and a-therpineole with energy of − 6.1085 kcal/mol and − 5.1994 kcal/mol. Also, the neryl acetate ligand can inhibit XO and interfere with Gly 231 and Lys 232. In addition, the interaction of the bulky groups generates a conformational rearrangement within the active site pocket, which is likely to increase complementarity and, consequently, the activity.