Deciphering synergistic interactions between Curcumin, Piperine, and milk proteins using accurate theoretical methods

This work focuses on studying the interaction between the active biomolecules found in turmeric and pepper with key milk proteins, which is a popularly adopted in the Siddha, one of the Indian Traditional Medicinal Systems, to treat cold and throat-related illnesses. Curcumin and Piperine are the active biomolecules in turmeric and pepper, respectively. Hence, we have analyzed their interaction with key milk proteins such as Bovine Serum Albumin (BSA), Lactaglobulin, and Lactalbumin. The interactions were computationally investigated to elucidate the underlying mechanism behind the efficacy of the aforementioned formulation using accurate first-principle calculations based on Density Functional Theory (DFT) and Molecular Docking simulations. The formation of the Curcumin-Piperine (CP) complex, as well as its binding with milk proteins, was evaluated using computational techniques. We have predicted the allosteric sites of the milk proteins and investigated the allosteric regulation effect in these proteins by Curcumin and Piperine. The results revealed the formation and increased bioactivity of the drug complex, thereby providing a molecular basis for the observed synergistic efficacy of this traditional formulation.