Molecular dynamics study of the encapsulation capability of a PCL–PEO based block copolymer for hydrophobic drugs with different spatial distributions of hydrogen bond donors and acceptors

Patel, Sarthak; Lavasanifar, Afsaneh; Choi, Phillip

doi:10.1016/j.biomaterials.2009.11.060

Cited by 42 publications

(40 citation statements)

References 17 publications

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“…This can be attributed to non-polar interactions between AmB and stearyl groups of the nanocarriers [23] and/or polar interactions between AmB and unconjugated COOH groups or extra carbonyl groups in MePEO-b-PStCL (in comparison to MePEO-b-PCL). [33,34] Nonetheless, the presence of free carboxyl groups on PCL block seemed to positively impact AmB solubilization, as block copolymers with >90% stearyl substitution showed reduced AmB solubilization (data not shown). In general, the extent of AmB solubilization achieved by MePEO-b-PCL, MePEO-b-PCCL, and MePEO-bPStCL nanocarriers at a polymer concentration of 2.5 mgÁmL À1 under current study, appears to be higher than AmB water solubility levels achieved by previously reported polymeric nanocarriers.…”

Section: Discussionmentioning

confidence: 99%

Chemical Modification of Hydrophobic Block in Poly(Ethylene Oxide) Poly(Caprolactone) Based Nanocarriers: Effect on the Solubilization and Hemolytic Activity of Amphotericin B

Falamarzian

Lavasanifar

2010

Macromolecular Bioscience

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The aim of this study was to develop methoxy poly(ethylene oxide)-b-poly(epsilon-caprolactone) (MePEO-b-PCL) containing stearyl (St) substituents on PCL, and assess the efficacy of nanocarriers formed from this structure in comparison to unmodified MePEO-b-PCL and those with carboxyl substitutes on PCL on the solubilization and delivery of Amphotericin B (AmB). Prepared block copolymers were characterized for their molecular weight by (1)H NMR and gel permeation chromatography. The self-assembly of synthesized MePEO-b-PStCL to spherical particles of nanometer size range was shown by dynamic light scattering as well as electron and atomic force microscopy. Encapsulated AmB showed a reduction in its hemolytic activity against rat red blood cells in comparison to the commercial formulation of AmB, Fungizone.

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Section: Discussionmentioning

confidence: 99%

Chemical Modification of Hydrophobic Block in Poly(Ethylene Oxide) Poly(Caprolactone) Based Nanocarriers: Effect on the Solubilization and Hemolytic Activity of Amphotericin B

Falamarzian

Lavasanifar

2010

Macromolecular Bioscience

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“…To improve the drug loading capacity, star amphiphilic copolymers33–35 have been developed because the multi‐hydrophobic block architecture could increase the drug loading for hydrophobic drugs 33, 34. For example, the analysis of intermolecular interactions indicated that a star copolymer containing 3 PCL blocks and 1 PEG block, designated as PEO ‐b‐ 3PCL [Figure 1(d)], exhibited much stronger interactions with the drug compared with the linear PEG ‐b‐ PCL copolymer 35…”

Section: Self‐assembly Of Polymer Nanoparticles Through Hydrophobic Imentioning

confidence: 99%

Self‐Assembly Strategy for the Preparation of Polymer‐Based Nanoparticles for Drug and Gene Delivery

Chen¹,

Cheng²,

Zhuo³

2010

Macromolecular Bioscience

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Nanoparticulate drug-delivery systems have attained much importance because of their injectable property, the possibility to achieve passive targeting and active targeting, and unique advantages to realize stimuli tailored delivery. Molecular self-assembly is a powerful method for fabricating polymer-based nanoparticles, which involves various driving forces, such as hydrophobic interactions, electrostatic interactions, stereocomplexation, host/guest interactions and hydrogen bonding. By fine tuning one or many types of these interactions, self-assemblies with a wide range of structures and functions could be fabricated. In this article, recent developments in different self-assembly strategies for the preparation of polymer-based nanoparticulate delivery systems are discussed.

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“…[ 5 ] In particular, atomistic simulations successfully predicted the thermodynamic drug‐polymer compatibility and provide also a detailed understanding of the underlying intermolecular interactions (e.g., refs. [6–9]).…”

Section: Introductionmentioning

confidence: 99%

Predicting Solubility of Small Molecules in Macromolecular Compounds for Nanomedicine Application from Atomistic Simulations

Erlebach

Muljajew

Chi

et al. 2020

Advcd Theory and Sims

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Solubility of small molecules in macromolecular compounds is of fundamental importance for a number of applications, including the growing field of nanomedicine. Here, approaches for in silico solubility predictions based on atomistic models are evaluated. A computationally efficient atomistic simulation procedure based on the concept of inherent structures is proposed for statistical sampling of polymer conformations. Comprehensive test simulations of several polymers and common solvents confirm the accuracy of the procedure for calculation of physicochemical properties such as cohesive energy densities, which along with the Hansen solubility parameters and the Flory-Huggins (FH) theory facilitate rapid, qualitative solubility predictions. However, the FH theory fails to model specific interactions such as hydrogen bonding. Therefore, more accurate predictions are obtained employing the perturbed hard sphere chain (PHSC) equation of state (EOS). As test case, aqueous poly(ethylene oxide) (PEO) solutions revealing strong hydrogen bonding are used. The physicochemical properties including the PEO-water phase diagram calculated by the PHSC EOS show good agreement with experimental observations. Consequently, the combination of qualitative predictions using the FH theory for rapid prescreening with computationally more demanding parameterization of the PHSC EOS provides a promising tool for in silico solubility predictions with potential applications in nanomedicine.

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Molecular dynamics study of the encapsulation capability of a PCL–PEO based block copolymer for hydrophobic drugs with different spatial distributions of hydrogen bond donors and acceptors

Cited by 42 publications

References 17 publications

Chemical Modification of Hydrophobic Block in Poly(Ethylene Oxide) Poly(Caprolactone) Based Nanocarriers: Effect on the Solubilization and Hemolytic Activity of Amphotericin B

Chemical Modification of Hydrophobic Block in Poly(Ethylene Oxide) Poly(Caprolactone) Based Nanocarriers: Effect on the Solubilization and Hemolytic Activity of Amphotericin B

Self‐Assembly Strategy for the Preparation of Polymer‐Based Nanoparticles for Drug and Gene Delivery

Predicting Solubility of Small Molecules in Macromolecular Compounds for Nanomedicine Application from Atomistic Simulations

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