Fig. 6 | Scientific Reports

Fig. 6

From: Computational and bioactivity investigations of flavonoid fraction from Dodonaea viscosa against oxidative stress and inflammation

Fig. 6

Solvent-accessible surface area (SASA) of backbone atoms over the 100 ns MD simulation, showing changes relative to the initial minimized structure. The plots compare the apo and Isokaempferide-bound states of (A) 5-LOX, (B) NAD(P)H oxidase, and (C) COX-2, highlighting the effect of ligand binding on solvent exposure and structural compactness. Presumably, the observed perturbations in the backbone atoms of 5-LOX, NAD(P)H oxidase, and COX-2 may reflect the mechanistic basis of Isokaempferide’s inhibitory activity, as ligand-induced disruption of structural integrity often correlates with impaired protein function..

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