TY - JOUR
T1 - A new insight into encapsulation process of a drug molecule in the polymer/surfactant system
T2 - a molecular simulation study
AU - Eslami, Mahboobeh
AU - Nikkhah, Sousa Javan
AU - Eslami, Elham
AU - Hashemianzadeh, Seyed Majid
N1 - Publisher Copyright:
© 2020, Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2020/10/1
Y1 - 2020/10/1
N2 - 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.
AB - 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.
KW - Chitosan
KW - Drug encapsulation
KW - Molecular dynamics simulation
KW - PBCA
KW - Polysorbate 80
KW - Tacrine
UR - http://www.scopus.com/inward/record.url?scp=85086358149&partnerID=8YFLogxK
U2 - 10.1007/s11224-020-01550-8
DO - 10.1007/s11224-020-01550-8
M3 - Article
AN - SCOPUS:85086358149
SN - 1040-0400
VL - 31
SP - 2051
EP - 2062
JO - Structural Chemistry
JF - Structural Chemistry
IS - 5
ER -