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A Computational Study on Multi-Component Nutrient Delivery System and its Binding Interaction with Liposomal Membrane
* 1 , 2
1  PhD Scholar, Indian Institute of Technology Kharagpur
2  Professor, Indian Institute of Technology Kharagpur
Academic Editor: Christopher J. Smith


Liposomes are made up of lipid bilayers that can enclose both hydrophilic and hydrophobic active ingredients. They act as drug vehicles for the effective delivery of small molecules to their targeted cells. Most of the vitamins are susceptible to degradation when exposed to adverse conditions, hence it is 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. To this context, the docking of vitamins (B12, B9, A, D) with the lipid bilayer membrane was investigated using Autodock Vina. The docking studies were further coupled with molecular dynamics simulation for 3ns (MDS) to analyze the energies. The binding interaction of vitamins with the lipid membrane influences the bioavailability and affects its diffusion across the membranes determining the stability. Hydrophobic vitamins showed a stronger binding affinity with the membranes varying from 10.8 – 12.7 kcal/mol. Hydrophilic vitamins had a weaker binding affinity 5.1-5.7 kcal/mol. Few unfavorable 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) suggests there might be a formation of a leaky membrane. Docking study of these vitamins with the lipid bilayer membrane provides information about the ligands' binding affinity (RMSD ~ 0.00) and its interaction nature in the receptor pockets. Hence, simultaneous co-encapsulation of hydrophilic and hydrophobic cavities can be a promising strategy to improve the delivery of multi-micronutrients.

Keywords: multi-nutrient; liposomal membrane; delivery; docking; molecular dynamics