caa a22 4500 605511403 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2705-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2705-2 Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system [Elektronische Daten] [Fariba Razmimanesh, Sepideh Amjad-Iranagh, Hamid Modarress] By using molecular dynamics (MD) simulation, biodegradable biopolymer chitosan as a carrier for the drug gemcitabine was investigated and the effect of three initial drug concentrations (10, 40, and 80%) on its loading efficiency was studied. Then water was added to the systems of drug and biopolymer and the effects of water on the interactions of drug and chitosan and on the drug loading efficiency were examined. From the results it was found that the maximum loading of the drug occurred at 40% of the drug concentration. The radial distribution function calculations indicated that in the absence of water molecules, the drug molecules were located at shorter distance from chitosan and the loading efficiency of the drug in these systems was higher. Graphical Abstract Chitosan and gemcitabine Springer-Verlag Berlin Heidelberg, 2015 Biopolymer nationallicence Chitosan nationallicence Gemcitabine nationallicence Drug delivery nationallicence Molecular dynamics simulation nationallicence Razmimanesh Fariba Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, Tehran, Iran aut Amjad-Iranagh Sepideh Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, Tehran, Iran aut Modarress Hamid Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, Tehran, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-14 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2705-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2705-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Razmimanesh Fariba Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, Tehran, Iran aut NATIONALLICENCE 700 1- Amjad-Iranagh Sepideh Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, Tehran, Iran aut NATIONALLICENCE 700 1- Modarress Hamid Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, Tehran, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-14 1610-2940 21:7<1 2015 21 894