Interaction of antitumoral drug erlotinib with biodegradable triblock copolymers: A molecular modeling study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27360%2F18%3A10237400" target="_blank" >RIV/61989100:27360/18:10237400 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27640/18:10237400 RIV/61989100:27740/18:10237400

Výsledek na webu

<a href="https://link.springer.com/article/10.1007/s11696-018-0413-y" target="_blank" >https://link.springer.com/article/10.1007/s11696-018-0413-y</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11696-018-0413-y" target="_blank" >10.1007/s11696-018-0413-y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of antitumoral drug erlotinib with biodegradable triblock copolymers: A molecular modeling study

Popis výsledku v původním jazyce

Combination of molecular dynamics simulations and miscibility calculations was used to investigate erlotinib drug delivery systems based on poly-ε-caprolactone - polyethylene glycol - poly-ε-caprolactone (PCL-PEG-PCL) and poly-ε-caprolactone - polyglycolic acid - poly-ε-caprolactone (PCL-PGA-PCL) biodegradable copolymers. The molecular modeling strategy involving visual observation of models, concentration profile analysis, Flory-Huggins χ parameter, cohesive energy density and mean square displacement calculations reproduced experimental evidence of erlotinib release from PCL-PEG-PCL matrix successfully. Increasing portion of PCL in PCL-PEG-PCL copolymer led to dissolution of erlotinib aggregates recorded in visual and concentration profile analyses. Higher portion of PCL led to higher cohesive energy density and lower mean square displacement values. Success of this strategy in reproduction of experimental data made an opportunity to utilize the same modeling design in prediction of erlotinib release from similar but not yet experimentally tested PCL-PGA-PCL matrix.

Název v anglickém jazyce

Interaction of antitumoral drug erlotinib with biodegradable triblock copolymers: A molecular modeling study

Popis výsledku anglicky

Combination of molecular dynamics simulations and miscibility calculations was used to investigate erlotinib drug delivery systems based on poly-ε-caprolactone - polyethylene glycol - poly-ε-caprolactone (PCL-PEG-PCL) and poly-ε-caprolactone - polyglycolic acid - poly-ε-caprolactone (PCL-PGA-PCL) biodegradable copolymers. The molecular modeling strategy involving visual observation of models, concentration profile analysis, Flory-Huggins χ parameter, cohesive energy density and mean square displacement calculations reproduced experimental evidence of erlotinib release from PCL-PEG-PCL matrix successfully. Increasing portion of PCL in PCL-PEG-PCL copolymer led to dissolution of erlotinib aggregates recorded in visual and concentration profile analyses. Higher portion of PCL led to higher cohesive energy density and lower mean square displacement values. Success of this strategy in reproduction of experimental data made an opportunity to utilize the same modeling design in prediction of erlotinib release from similar but not yet experimentally tested PCL-PGA-PCL matrix.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Papers

ISSN

0366-6352

e-ISSN

—

Svazek periodika

72

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

12

Strana od-do

2023-2034

Kód UT WoS článku

000439366400019

EID výsledku v databázi Scopus

2-s2.0-85050127022