Abstract: | To understand the increased solubility and decreased bitter taste of berberine, a clinically important isoquinoline alkaloid, in the presence of cyclodextrins, the interaction with γ‐cyclodextrin (γ‐CD) in aqueous solution was studied by a combination of 1H‐NMR analyses and molecular‐dynamics calculations. The proposed complexation mode of berberine by γ‐CD could explain the increased solubility in water. No difference in germicidal activity between berberine alone and its inclusion complex with γ‐ or β‐CD was observed, which is important to further develop the pharmacological application of berberine. |