Fig. 9 | Scientific Reports

Fig. 9

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

Fig. 9

DFT analysis of five high scoring docked compounds. The electronic structure and reactivity parameters of lignan, oxindole, acridone, apigenin and anthocyanin were evaluated through frontier molecular orbital (FMO) analysis. Variations in HOMO–LUMO energy gaps, dipole moments and global reactivity descriptors revealed distinct chemical behaviors—anthocyanin showed the highest reactivity (lowest ΔE_gap), while oxindole exhibited maximum stability (highest ΔE_gap). Acridone and apigenin demonstrated strong electrophilic characteristics, suggesting a high potential for interaction with nucleophilic sites of the NOX enzyme.

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