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A New Insight Into Encapsulation Process Of A Drug Molecule In The Polymer/surfactant System: A Molecular Simulation Study

Mahboobeh Eslami, S. J. Nikkhah, E. Eslami, S. M. Hashemianzadeh
Published 2020 · Chemistry

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Drug delivery plays a substantial role in a more effective treatment of diseases of the central nervous system; therefore, the selection of an appropriate drug carrier system is very important to enhance the effectiveness of drugs. Due to the effect of surfactant on improvement of polymer performance in drug-carrying systems, the present study was devoted to investigating the influence of Polysorbate 80 (Pst80) surfactant on poly( n -butylcyanoacrylate)(PBCA)/Tacrine and Chitosan/Tacrine drug-carrying systems from molecular point of view. Interaction energy, structural characterization, Flory–Huggins interaction parameter, and solvation free energy were investigated for both systems by employing molecular dynamics simulations. According to the interaction energy and Flory–Huggins parameter results, Pst80 can be a more suitable choice for targeted releasing of drug in PBCA/Tacrine system compared with Chitosan/Tacrine system because Pst80 firmly surrounded the drug carrier PBCA and Tacrine. Additionally, the solvation free energy results demonstrated more solubility of PBCA/Pst80/Tacrine in water medium compared with that of Chitosan/Pst80/Tacrine. By consideration on different solvation free energy contributions, it was concluded that using a polymer with both hydrophilic and hydrophobic parts, presence of functional groups with heavy atoms on both polymer and surfactant and similarity in chemical nature of hydrophobic parts of both polymer and surfactant can be useful approaches to reduce the total solvation free energy. Preparation of an appropriate solubility of polymer/drug in water/surfactant medium is essential to enhance drug delivery system efficiency and reduce waste of drug in human body, which can be achieved by designing a drug-carrying system with the minimum solvation free energy. This study confirms the significant role of molecular dynamics simulation for a detailed study of polymer/surfactant/dug systems and clarifies its effective role for designing novel drug delivery systems, along with saving time and cost.
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