Fig 1: Histograms of protein–ligand interactions throughout the simulation period. (A) Carvacrol–COX-2 complex contacts. (B) Thymol–COX-2 complex contacts.
Fig 2: RMSF analysis of COX-2 protein with the selected compounds. (A) RMSF graph of carvacrol–COX-2 complex. (B) RMSF graph of thymol–COX-2 complex.
Fig 3: RMSD analysis of lead compounds in complex with COX-2. (A) RMSD plot of carvacrol-COX-2 complex. (B) RMSD plot of thymol–COX-2 complex.
Fig 4: 5-LOX and COX-2 enzyme inhibition values of S. salviifolia extracts at 400 µg/mL final concentration (* Zileuton for 5-LOX and celecoxib for COX-2, ns: not significant, **** p < 0.0001).
Fig 5: Three-dimensional representation of dexketoprofen (a), compound 1 (b), compound 2 (c), compound 3 (d), compound 4 (e), and compound 5 (f) binding interactions within the binding pocket of COX-2. Illustrated interactions include conventional hydrogen bonds (green dashed lines), C–H hydrogen bonds (smudge dashed lines), π–σ interactions (hot-pink dashed lines), π–π interactions (magenta dashed lines), π–alkyl interactions (pink dashed lines), amide–π interactions (blue dashed lines), and unfavorable steric bumps (red dashed lines).
Supplier Page from Abcam for COX2 Inhibitor Screening Kit (Fluorometric)