Study of the drug diffusion, aspirin and ibuprofen, in lipid bi-layer membrane by molecular dynamics simulation

The interaction between non-steroidal anti-inflammatory drugs, Aspirin and Ibuprofen, with a membrane lipid bilayer model was investigated by molecular dynamics simulations. To study the effect of the drug type, drug dose and the integral membrane protein presence on the membrane permeation, 11 different systems in the same conditions were simulated. In each system, 4 indicator parameters and 9 effective parameters were analyzed. These parameters include membrane characteristics, drug characteristics, and different interactions between membranes and medicine and also water and protein. Systems in terms of diffusion rate were scored as well as in terms of cumulative indicator parameter were ranked. Controller effective parameters, influencing in both the presence and absence of protein, were determined. Systems containing Aspirin are better than Ibuprofen, low-dose are better than high dose, neutral form are better than charged form and proteinate are better than protein-less, indicating signs of drug diffusion in the membrane. Results showed that diffusion controller effective parameter in systems without protein, was drug and water hydrogen bonds, and in systems with protein was hydrogen bonds of protein with water and lipid.