Interaction of antitumoral drug erlotinib with biodegradable triblock copolymers: A molecular modeling study
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989100:27640/18:10237400 RIV/61989100:27740/18:10237400
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Interaction of antitumoral drug erlotinib with biodegradable triblock copolymers: A molecular modeling study
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10401 - Organic chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Papers
ISSN
0366-6352
e-ISSN
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Volume of the periodical
72
Issue of the periodical within the volume
8
Country of publishing house
CH - SWITZERLAND
Number of pages
12
Pages from-to
2023-2034
UT code for WoS article
000439366400019
EID of the result in the Scopus database
2-s2.0-85050127022