Zahra Shariatinia - Department of Chemistry, Amirkabir University of Technology (Polytechnic), P. O. Box: 159875-4413, Tehran, Iran.

In this study, the molecular dynamic (MD) simulations were carried out in order to evaluate the effect of drug content on the various structural and dynamical behaviors of chitosan biofilm. Two different numbers of anticancer drug (alendronic acid) loadings equal to 20 and 40, five chitosan chains each including ten repeating units plus 200 water molecules were used in these simulations. The mean square displacement diagrams revealed that the drug mobility is higher in the system including lower number of drugs (20). Moreover, the radial distribution functions (RDF) of Od-Ow confirmed that drug release occurs more difficultly from a system containing greater amount of drug

Molecular dynamic simulation, chitosan biofilm, alendronic acid, drug release