Abstract
Graphene is a promising substrate for adsorbing bioactive molecules like wogonin. This study investigates their adsorption mechanism using density functional theory (DFT) and 20 ns molecular dynamics (MD) simulations. Results show adsorption significantly enhances wogonin's planarity (MPP decreases from 0.244 to 0.173) and π-electron delocalization. Hirshfeld analysis confirms physical adsorption with negligible charge transfer. Crucially, binding energies calculated via B3LYP-D3 with gCP correction and high-level wB97X-D3 are - 149.45 and - 134.75 kJ/mol, respectively, while IGMH analysis visually confirms the dominance of π-π stacking. Furthermore, 20 ns MD trajectories demonstrate excellent dynamic stability in a biologically relevant aqueous environment without dissociation. This work provides a robust theoretical baseline for developing graphene-based drug delivery and biosensing platforms for traditional Chinese medicine components.