Fig. 8 | Scientific Reports

Fig. 8

From: Chemical finger-printing, antioxidant activity and in silico validation of phytometabolites of Octhochloa compressa

Fig. 8

Comparative binding poses (left side) and molecular interaction views (right side) of NOX enzyme (2CDU) with selected MetOH extract ligands. A: Lignan–Ala300, B: Oxindole–Cys133, C: Acridone–Thr112, D: Apigenin–Asp282/Thr112, E: Anthocyanin–Phe245. Stable hydrogen bonding and π–π interactions contributed to favorable binding affinities (− 6.949 to − 6.079 kcal/mol). Nitro and dihydroxy groups were identified as key determinants of ligand stability within the active site.

Back to article page