Abstract
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.
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Authors would like to express their thanks to the Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran.
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Shariatinia, Z., Jalali, A.M. (2020). Molecular Dynamics Simulations on Polycaprolactone Nanocomposite Drug Delivery Systems. In: Mirzadeh, H., Katbab, A. (eds) Eco-friendly and Smart Polymer Systems. ISPST 2018. Springer, Cham. https://doi.org/10.1007/978-3-030-45085-4_4
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DOI: https://doi.org/10.1007/978-3-030-45085-4_4
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