Molecular dynamics study of plant bioactive nutraceutical keto-Curcumin encapsulated in medium chain triglyceride oil-in-Water nanoemulsion that are stabilized by globular whey proteins

• Published in: Journal of molecular liquids 2022-09, Vol.362, p.119753, Article 119753
• Main Authors: Sharmila, D. Jeya Sundara, Lakshmanan, A.
• Format: Article
• Language: English
• Subjects: keto-Curcumin; MCT; Molecular dynamics; Oil-in-Water nanoemulsion; Whey proteins
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2022.119753

Typical view of keto-Curcumin (yellow-vdw) at the interface of MCT (brown- ball-and-stick) oil-in-water (blue-wires) nano-system besides an interfacial slice of protein (red & pink-solid surface) is shown partially immersed in Oil-Water interface. [Display omitted] •The atomic and molecular level insights for enhanced stability of keto-curcumin dissolved in MCT oil-in-water nanoemulsion.•Nanoemulsions are further stabilized by the hydrophilic-lipophilic balance of nutritious globular whey proteins.•A Molecular Modelling & Molecular Dynamics approach for a max. 100 ns was performed to unveil the molecular interactions.•Molecular interactions among various emulsifying agents at the interface of oil-in-water nanoemulsion are revealed. The remarkable surge in the demand of ketogenic food from the consumers, primarily for the plant based medium chain triglyceride diet is because of its effectiveness in managing the body mass index. Current nutritional and therapeutic data suggested that, the energy delivered to the body cells in the form of ketone groups from medium chain triglycerides and keto-Curcumin has an improved efficacy than that of carbohydrates in keeping the overall health of the most delegate cells. However, there are no detailed atomic and molecular level interaction studies done so far to characterize the keto-Curcumin encapsulation in medium chain triglyceride oil-in-water nanoemulsions that are further stabilized by the globular proteins of enhanced nutritional index. Hence, an all atom molecular dynamics simulation was performed to decipher the molecular interactions exist between the different components of above nanoemulsion in aqueous medium. Our simulation investigation explored the structural morphology of keto-Curcumin binding with medium chain triglyceride molecules with bent angle of above 120° in order to preserve the stability of its most beneficial keto-tautameric form of high anti-oxidant potential. A unique preference of dihedral angles that decide the position of two carbonyl groups of diketone moiety of heptadiene chain of keto-Curcumin is favoured to be in the anti-eclipsed conformational choice of + 120° or −120°. Addition of globular whey proteins of nutritional importance such as beta-lactoglobulins and alpha-lactalbumins were enhancing the stability of keto-Curcumin encapsulated in coconut derived medium chain triglyceride as well as sorbitan monolaurate oil-in-water nanoemulsion through their hydrophilic-lipophilic balance