Delivery Mechanism of the Pharmaceutical Complex of Genistein‐Adenine Based on Spectroscopic and Molecular Modelling at Atomic Scale

Genistein (GS) exhibits various biological activities, but its clinical application is limited because of the low bioavailability. In this study, a GS‐adenine pharmaceutical complex was prepared through solvent evaporation to improve the bioavailability of GS, and a molecular model of a two‐component supramolecular pharmacological transport mechanism was established. The structure of GS‐adenine was characterized, in addition, interaction patterns between GS and adenine were investigated using density functional theory. The results showed that the solubility of GS‐adenine was five times higher than that of GS, and the cumulative release rate of GS‐adenine was 86 %. The results of fluorescence spectroscopy and molecular dynamic simulations showed that GS‐adenine bound to the Sudlow's site I of HSA mainly through hydrophobic interactions. This study provides a useful reference for synthesizing pharmaceutical complexes to improve solubility and for exploring the mechanism of multiple pharmaceutical components in vivo.