A Computational Study on the Multi-Component Nutrient Delivery System and Its Binding Interaction with Liposomal Membrane ^†

Liposomes are made up of lipid bilayers and can enclose both hydrophilic and hydrophobic active ingredients. They act as drug vehicles for the effective delivery of small molecules to targeted cells. Most vitamins are susceptible to degradation when exposed to adverse conditions; hence, they are often enclosed within a membrane to prevent deterioration and ensure maximum uptake. A computational study on the ligand–receptor interaction will provide comprehensive knowledge about the bilayer composition that will aid in liposome structuring. In this study, the docking of vitamins as ligands (B₁₂, B₉, A, D) with the lipid bilayer membrane is investigated using Autodock Vina. The docking studies are further coupled with molecular dynamic simulation (MDS) for 3ns to analyse the energies. The binding interaction of vitamins with the lipid membrane influence bioavailability and also effect diffusion across the membrane, determining the stability. Hydrophobic vitamins showed stronger binding affinity with the membranes varying from 10.8 to 12.7 kcal/mol. Hydrophilic vitamins had a weaker binding affinity of 5.1–5.7 kcal/mol. A few unfavourable bonds were observed in hydrophilic vitamins. Electrostatic force showed a stronger influence over the molecules than Van der Waals attraction. The diffusion coefficient (×10⁻⁵) suggested that a leaky membrane might have formed. The docking study of these vitamins with lipid bilayer membranes provides information about their binding affinity (RMSD~0.00) and their interaction with receptor pockets. Hence, the simultaneous co-encapsulation of hydrophilic and hydrophobic cavities could be a promising strategy to improve the delivery of micronutrients.