Atomistic simulations of chitosan as a possible carrier system for miRNA transport

MicroRNA (miRNA) is considered today as a prospective pharmacological agent for the development of novel high-technological medicines. In order to maintain its active form in the aggressive biological environment, it usually needs protective drug delivery carriers. Chitosan is one of the most promising materials for such carriers, since it bears many useful properties such as mucoadhesion, the ease of modification, low cost and biocompatibility. Here, we present the results of the classical molecular dynamics simulations of polymeric chitosan/miRNA complexes. We show that the degree of protonation and acetylation of chitosan have a clear influence on the formation of the complexes. Whereas the protonation degree affects the total number of RNA chains forming contacts with chitosan, the acetylation degree affects the mutual adsorption configuration and leads to lower adsorption energies for individual chains.