Poly (N-vinyl-2-pyrrolidone-co-2-hydroxyethyl methacrylate) (P(VP-co-HEMA)) hydrogel is a well-balanced biomaterial which can be manipulated for particular applications by varying the VP:HEMA composition so that it can be utilized under various temperatures and pH conditions. In this study, we have investigated the transport properties of guest molecules incorporated into P(VP-co-HEMA) hydrogels using fully-atomistic molecular dynamics (MD) simulations. Three guest molecules - ascorbic acid, D-glucose, and doxorubicin - were used for this investigation, in hydrogels with random or blocky sequences to see the effect of the monomeric sequence on diffusion behavior of the guest molecules.  From analyzing the pair correlation functions, we found that the guest molecules show a greater preference towards the VP monomers than HEMA in the blocky sequence hydrogels, whereas such a preference to a specific monomer is not observed in the random sequence hydrogels. We also investigated the diffusion coefficient of the guest molecules as a function of water content in the hydrogels, and show that the molecular interaction of guest with specific monomer unit affects the molecular transport in the hydrogel framework. However, the molecular interaction is weakened with increasing water content since the guest molecule is solvated by water. From this study, we found that MD simulations can provide useful information on the behavior of guest molecules embedded in hydrogel systems, which can ultimately be used to develop new hydrogels for drug delivery applications.

Molecular dynamics simulation study on the selectivity of guest molecules in P(VP-<i>co</i>-HEMA) hydrogels

239th National Meeting (2010)

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Molecular dynamics simulation study on the selectivity of guest molecules in P(VP-co-HEMA) hydrogels