title: The compatibility of Tacrine molecule with poly(n-butylcyanoacrylate) and Chitosan as efficient carriers for drug delivery: A molecular dynamics study.
abstract: According to the critical role of drug delivery in the treatment of diseases of the central nervous system (CNS), the selection of a suitable carrier plays an important role in the greater effectiveness of drugs. Due to good biocompatibility, biodegradability and low toxicity of polymeric nanoparticles, especially poly(n-butylcyanoacrylate) (PBCA) and Chitosan, these nanoparticles are considered as efficient carriers in drug delivery to the brain. In order to investigate the compatibility of these two polymers with different degrees of polymerization versus a Tacrine unit as the most well known drug for the treatment of Alzheimer's disease, molecular dynamics simulation (MD) is used as a principal tool for studying molecular systems. Interaction energy of the polymer/Tacrine systems, the radius of gyration of the Chitosan and PBCA during the simulation time, solubility and Flory-Huggins interaction parameters has been calculated. According to the results, the Tacrine molecule exhibited higher compatibility with PBCA than Chitosan. Moreover, the interaction between the Tacrine molecules and PBCA nanoparticles became stronger by increasing the length of polymer chain while it was not observed as a regular trend for Chitosan/Tacrine systems. By using these MD simulations, it is possible to find the most appropriate polymer as an efficient drug carrier. We note that the methodology applied here for modeling the polymer/Tacrine system is not restricted to the specific formulations of Tacrine and Chitosan (or PBCA) in the current work and can be extended to various other traditional or new drugs and different polymer drug carriers.
authors.affiliation: Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology (IUST), P.O. Box 16844-13114, Tehran, Iran.
authors.forename: Mahboobeh
authors.initials: M
authors.lastname: Eslami
authors.affiliation: School of Chemical Engineering, Iran University of Science and Technology (IUST), P.O. Box 16844-13114, Tehran, Iran.
authors.forename: Sousa Javan
authors.initials: SJ
authors.lastname: Nikkhah
authors.affiliation: Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology (IUST), P.O. Box 16844-13114, Tehran, Iran. Electronic address: hashemianzadeh@iust.ac.ir.
authors.forename: Seyed Majid
authors.initials: SM
authors.lastname: Hashemianzadeh
authors.affiliation: Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology (IUST), P.O. Box 16844-13114, Tehran, Iran.
authors.forename: Seyed Abolfazl Seyed
authors.initials: SA
authors.lastname: Sajadi
mesh_terms: D048271:Chitosan / Q000737:chemistry*; D004337:Drug Carriers / Q000737:chemistry*; D004659:Enbucrilate / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles / Q000737:chemistry*; D058105:Polymerization; D013619:Tacrine / Q000737:chemistry*
chemical_list: D004337:Drug Carriers; D013619:Tacrine; D048271:Chitosan; D004659:Enbucrilate
keywords: Drug carrier; Molecular dynamics simulation; Polymeric nanoparticles; Tacrine