Soybean oil-based nanoemulsion systems in absence and presence of curcumin: Molecular dynamics simulation approach

Curcumin is the most bioactive compound of turmeric (Curcuma longa) plant, which has a wide range of beneficial biological and pharmacological activities, including antioxidants, anti-inflammatory, and anti-cancer agents. The application of curcumin is limited due to low solubility and low bioavailability. Today, the use of nanotechnology in curcumin formulations has been considered to improve the performance of curcumin. Particularly nanoemulsions can be used as agents of increasing penetration in the pharmaceutical and food industries. Despite the extensive empirical research on nano-curcumin, the behavior and formation of the curcumin nanoemulsion have not been theoretically investigated. Molecular dynamics Simulation of nanoemulsion systems is performed to have a better understanding of molecular behavior. Here, the simulation was performed on the base on the ratios obtained in experimental work, and by reviewing the trajectory, the variety of assemblies was determined at different times. This study revealed that molecular assemblies formed in the absence and presence of curcumin have different size and arrangement. The Variety of assemblies was studied after reaching to the constant number of assemblies in the equilibrium. The average radius of gyrations was estimated for assemblies composed of more than three molecules in the curcumin nanoemulsion system and the effective radius of the different assemblies was determined based on the related relationship. The size of particles was determined to be in the range of 2-6.3 nm. The size of particles were determined to be in the range of 2-6.3 nm. The necessary information was gained by analyzing the average ratio of the principal moments of inertia in order to determine the shape of the assemblies and it was found that the assemblies have almost spherical and prolate spheroid shapes. Particle size and shape results were in good agreement with experimental results. The arrangement of various assemblies showed that all molecules except curcumin were placed into the assemblies in the way that hydrophobic and hydrophilic parts were located inside and at the surface of the assemblies, respectively. While curcumin selected surface in all assemblies.