ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

Dominik Hlaváč, Diana Klushina, and Jonáš Tokarský

VŠB – Technical University of Ostrava, Ostrava, Czech Republic

E-mail: dianaklu@gmail.com

Abstract: 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. In this case, agglomeration of erlotinib molecules and stronger cohesive energy density values were observed.

Keywords: Molecular dynamics ; Miscibility ; Erlotinib ; Poly-ε-caprolactone ; Polyethylene glycol ; Polyglycolic acid 

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-018-0413-y

Chemical Papers 72 (8) 2023–2034 (2018)