Table 3.

Average RMSD, RMSF, and RoG values for LOX in the bound and free state, and binding affinity of docked complexes during molecular dynamics simulation.

	RMSD (Å) (Mean ± SEM)	RMSF (Å) (Mean ± SEM)	RoG (Å) (Mean ± SEM)	Binding Affinity (kcal/mol)
LOX-BHT	1.58 ± 3.12e−4	10.62 ± 0.14	44.30 ± 4.49e−5	−19.71
LOX-carvacrol	1.77 ± 4.57e−4	9.08 ± 0.11	44.30 ± 4.95e−5	−22.79
LOX	1.30 ± 4.33e−4	8.50 ± 0.11	44.29 ± 5.64e−5

RMSD—root-mean-square deviation; RMSF—root-mean-square fluctuation; RoG—radius of gyration; SEM—standard error of the mean; LOX—lipoxygenase.