Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification

Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumberso...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Erlebach, Andreas [verfasserIn] Ott, Timm Otzen, Christoph Schubert, Stephanie Czaplewska, Justyna Schubert, Ulrich S Sierka, Marek

Format:	Artikel
Sprache:	Englisch

Erschienen:	2016

Rechteinformationen:	Nutzungsrecht: © 2016 Wiley Periodicals, Inc.

Schlagwörter:	atomistic simulations polymeric nanoparticles molecular dynamics Flory–Huggins theory

Systematik:	VA 5105

Übergeordnetes Werk:	Enthalten in: Journal of computational chemistry - New York, NY : Wiley, 1980, 37(2016), 24, Seite 2220-2227
Übergeordnetes Werk:	volume:37 ; year:2016 ; number:24 ; pages:2220-2227

Links:	Volltext Link aufrufen

DOI / URN:	10.1002/jcc.24449

Katalog-ID:	OLC198024300X

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520			\|a Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc. A theoretical approach based on atomistic simulations and the Flory–Huggins theory for rapid prediction of drug loading efficiencies of copolymers comprising hydrophilic and hydrophobic blocks is reported. The results of the simulations are directly verified by comparison with observed encapsulation efficiency of PEG‐PLA nanoparticles prepared by nanoprecipitation.
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allfields	10.1002/jcc.24449 doi PQ20160815 (DE-627)OLC198024300X (DE-599)GBVOLC198024300X (PRQ)c749-9825ccf6585ccded580dfe82427363d8bb4afb82dd77d7a141be7d1b0321f5953 (KEY)0100255420160000037002402220thermodynamiccompatibilityofactivesencapsulatedint DE-627 ger DE-627 rakwb eng 540 DNB VA 5105 AVZ rvk 35.05 bkl Erlebach, Andreas verfasserin aut Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc. A theoretical approach based on atomistic simulations and the Flory–Huggins theory for rapid prediction of drug loading efficiencies of copolymers comprising hydrophilic and hydrophobic blocks is reported. The results of the simulations are directly verified by comparison with observed encapsulation efficiency of PEG‐PLA nanoparticles prepared by nanoprecipitation. Nutzungsrecht: © 2016 Wiley Periodicals, Inc. atomistic simulations polymeric nanoparticles molecular dynamics Flory–Huggins theory Ott, Timm oth Otzen, Christoph oth Schubert, Stephanie oth Czaplewska, Justyna oth Schubert, Ulrich S oth Sierka, Marek oth Enthalten in Journal of computational chemistry New York, NY : Wiley, 1980 37(2016), 24, Seite 2220-2227 (DE-627)129860301 (DE-600)282917-4 (DE-576)015169324 0192-8651 nnns volume:37 year:2016 number:24 pages:2220-2227 http://dx.doi.org/10.1002/jcc.24449 Volltext http://onlinelibrary.wiley.com/doi/10.1002/jcc.24449/abstract GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 VA 5105 35.05 AVZ AR 37 2016 24 2220-2227
spelling	10.1002/jcc.24449 doi PQ20160815 (DE-627)OLC198024300X (DE-599)GBVOLC198024300X (PRQ)c749-9825ccf6585ccded580dfe82427363d8bb4afb82dd77d7a141be7d1b0321f5953 (KEY)0100255420160000037002402220thermodynamiccompatibilityofactivesencapsulatedint DE-627 ger DE-627 rakwb eng 540 DNB VA 5105 AVZ rvk 35.05 bkl Erlebach, Andreas verfasserin aut Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc. A theoretical approach based on atomistic simulations and the Flory–Huggins theory for rapid prediction of drug loading efficiencies of copolymers comprising hydrophilic and hydrophobic blocks is reported. The results of the simulations are directly verified by comparison with observed encapsulation efficiency of PEG‐PLA nanoparticles prepared by nanoprecipitation. Nutzungsrecht: © 2016 Wiley Periodicals, Inc. atomistic simulations polymeric nanoparticles molecular dynamics Flory–Huggins theory Ott, Timm oth Otzen, Christoph oth Schubert, Stephanie oth Czaplewska, Justyna oth Schubert, Ulrich S oth Sierka, Marek oth Enthalten in Journal of computational chemistry New York, NY : Wiley, 1980 37(2016), 24, Seite 2220-2227 (DE-627)129860301 (DE-600)282917-4 (DE-576)015169324 0192-8651 nnns volume:37 year:2016 number:24 pages:2220-2227 http://dx.doi.org/10.1002/jcc.24449 Volltext http://onlinelibrary.wiley.com/doi/10.1002/jcc.24449/abstract GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 VA 5105 35.05 AVZ AR 37 2016 24 2220-2227
allfields_unstemmed	10.1002/jcc.24449 doi PQ20160815 (DE-627)OLC198024300X (DE-599)GBVOLC198024300X (PRQ)c749-9825ccf6585ccded580dfe82427363d8bb4afb82dd77d7a141be7d1b0321f5953 (KEY)0100255420160000037002402220thermodynamiccompatibilityofactivesencapsulatedint DE-627 ger DE-627 rakwb eng 540 DNB VA 5105 AVZ rvk 35.05 bkl Erlebach, Andreas verfasserin aut Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc. A theoretical approach based on atomistic simulations and the Flory–Huggins theory for rapid prediction of drug loading efficiencies of copolymers comprising hydrophilic and hydrophobic blocks is reported. The results of the simulations are directly verified by comparison with observed encapsulation efficiency of PEG‐PLA nanoparticles prepared by nanoprecipitation. Nutzungsrecht: © 2016 Wiley Periodicals, Inc. atomistic simulations polymeric nanoparticles molecular dynamics Flory–Huggins theory Ott, Timm oth Otzen, Christoph oth Schubert, Stephanie oth Czaplewska, Justyna oth Schubert, Ulrich S oth Sierka, Marek oth Enthalten in Journal of computational chemistry New York, NY : Wiley, 1980 37(2016), 24, Seite 2220-2227 (DE-627)129860301 (DE-600)282917-4 (DE-576)015169324 0192-8651 nnns volume:37 year:2016 number:24 pages:2220-2227 http://dx.doi.org/10.1002/jcc.24449 Volltext http://onlinelibrary.wiley.com/doi/10.1002/jcc.24449/abstract GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 VA 5105 35.05 AVZ AR 37 2016 24 2220-2227
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author	Erlebach, Andreas
spellingShingle	Erlebach, Andreas ddc 540 rvk VA 5105 bkl 35.05 misc atomistic simulations misc polymeric nanoparticles misc molecular dynamics misc Flory–Huggins theory Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification
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topic_title	540 DNB VA 5105 AVZ rvk 35.05 bkl Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification atomistic simulations polymeric nanoparticles molecular dynamics Flory–Huggins theory
topic	ddc 540 rvk VA 5105 bkl 35.05 misc atomistic simulations misc polymeric nanoparticles misc molecular dynamics misc Flory–Huggins theory
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title	Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification
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title_full	Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification
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title_sort	thermodynamic compatibility of actives encapsulated into peg‐pla nanoparticles: in silico predictions and experimental verification
title_auth	Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification
abstract	Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc. A theoretical approach based on atomistic simulations and the Flory–Huggins theory for rapid prediction of drug loading efficiencies of copolymers comprising hydrophilic and hydrophobic blocks is reported. The results of the simulations are directly verified by comparison with observed encapsulation efficiency of PEG‐PLA nanoparticles prepared by nanoprecipitation.
abstractGer	Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc. A theoretical approach based on atomistic simulations and the Flory–Huggins theory for rapid prediction of drug loading efficiencies of copolymers comprising hydrophilic and hydrophobic blocks is reported. The results of the simulations are directly verified by comparison with observed encapsulation efficiency of PEG‐PLA nanoparticles prepared by nanoprecipitation.
abstract_unstemmed	Achieving optimal solubility of active substances in polymeric carriers is of fundamental importance for a number of industrial applications, including targeted drug delivery within the growing field of nanomedicine. However, its experimental optimization using a trial‐and‐error approach is cumbersome and time‐consuming. Here, an approach based on molecular dynamics (MD) simulations and the Flory–Huggins theory is proposed for rapid prediction of thermodynamic compatibility between active species and copolymers comprising hydrophilic and hydrophobic segments. In contrast to similar methods, our approach offers high computational efficiency by employing MD simulations that avoid explicit consideration of the actual copolymer chains. The accuracy of the method is demonstrated for compatibility predictions between pyrene and nile red as model dyes as well as indomethacin as model drug and copolymers containing blocks of poly(ethylene glycol) and poly(lactic acid) in different ratios. The results of the simulations are directly verified by comparison with the observed encapsulation efficiency of nanoparticles prepared by nanoprecipitation. © 2016 Wiley Periodicals, Inc. A theoretical approach based on atomistic simulations and the Flory–Huggins theory for rapid prediction of drug loading efficiencies of copolymers comprising hydrophilic and hydrophobic blocks is reported. The results of the simulations are directly verified by comparison with observed encapsulation efficiency of PEG‐PLA nanoparticles prepared by nanoprecipitation.
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container_issue	24
title_short	Thermodynamic compatibility of actives encapsulated into PEG‐PLA nanoparticles: In Silico predictions and experimental verification
url	http://dx.doi.org/10.1002/jcc.24449 http://onlinelibrary.wiley.com/doi/10.1002/jcc.24449/abstract
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author2	Ott, Timm Otzen, Christoph Schubert, Stephanie Czaplewska, Justyna Schubert, Ulrich S Sierka, Marek
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up_date	2024-07-04T02:42:03.312Z
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