Molecular Dynamics Simulations on Polycaprolactone Nanocomposite Drug Delivery Systems

  • Zahra ShariatiniaEmail author
  • Azin Mazloom Jalali
Conference paper


Molecular dynamics (MD) simulations were accomplished on polycaprolactone (PCL) nanocomposite systems composed of hydroxyapatite (HA) nanoparticles (0 and 2%) to deliver ifosfamide (IF) anticancer drug in order to achieve the most suitable drug delivery system (DDS). Smaller inter-chain distances measured for the PCL-HA2-IF established that greater intermolecular interactions were occurred in the PCL-HA2-IF as a result of hydrogen bonds formation and electrostatic interactions among the PCL polymeric chains, HA NPs as well as IF molecules. It was found that the drug diffusion was slower/more controlled in the PCL-HA2-IF which would cause a more effective drug delivery.


Molecular dynamics simulation Polymeric nanocomposites Drug delivery systems Ifosfamide anticancer drug 



Authors would like to express their thanks to the Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran.


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© Springer Nature Switzerland AG 2020

Authors and Affiliations

  1. 1.Department of ChemistryAmirkabir University of Technology (Tehran Polytechnic)TehranIran

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