Forming nanoconjugates or inducing macroaggregates, curcumin dose effect on myosin assembling revealed by molecular dynamics simulation

[Display omitted] •Myosin as a delivery system for curcumin have been developed.•Stability and antioxidant activity of myosin-curcumin nanocomplex dispersion is dose dependence.•Curcumin self-association was the first step for protein aggregation.•The mechanism from dispersion to aggregation studied by the molecular dynamics simulation. The present work we have encapsulated curcumin into myosin by a simple and effective strategy. Compared with free curcumin, the encapsulated curcumin possessed improved antioxidant activity, storage stability, and thermal stability and thus exhibited potential for industrial applications. At fixed protein concentration, myosin-curcumin dispersion at low concentration of curcumin (40−80 μg/mL) exhibited strong stability with the encapsulation efficiencies of the nanoparticles above 80 %, whereas excessive curcumin concentration led to the formation of large myosin aggregates. Molecular dynamics simulation suggested that curcumin self-association was the main reason for protein aggregation. Curcumin formed molecular stacks, which bridged the protein chains on both sides and induced protein proximity. Myosin particles entangled with one another to form large aggregates. This work demonstrated that myosin can be an all-natural delivery system for curcumin and provided guidance for the future assembly of curcumin and protein in food and biomedical applications.