Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches

Abstract Worldwide popularization of natural polyphenol urges preparation of multi-ligand protecting and transporting system. Simultaneous binding of resveratrol (RES) and curcumin (CUR) with bovine β-lactoglobulin (β-LG) was investigated using multi-spectroscopic, molecular docking and molecular dynamics simulation approaches. Fluorescence quenching experiment indicated that both ligands existed simultaneously and quenched fluorescence intensity of β-LG in static mode. The sequence in which the ligands were added affected binding affinity of each polyphenol. Binding of RES and CUR to β-LG gave uniform ternary complexes with high stability at size scale below 100 nm and zeta potential at around −20 mV. Interacting with RES and CUR did not change secondary structure content of β-LG significantly (p > 0.05). Fourier-Transform Infrared Spectroscopy (FT-IR), X-ray diffraction (XRD) and Differential scanning calorimeter (DSC) results confirmed that RES and CUR were successfully encapsulated in β-LG concurrently. Combination of β-LG with RES and CUR improved the ABTS savaging ability of small molecules significantly (p