Molekulární modelování kopolymeru polyhydroxybutyrát/polyethylen glykol jako lékového nosiče

Abstract

Molecular modeling utilizing empirical force field Compass was used to study structure and behavior of copolymer carrier, poly(3-hydroxybutyrate)-poly(ethylene glycol)-poly(3-hydroxybutyrate), with pyrene molecule representing a hydrophobic drug. The models were subjected to geometrical optimalization and molecular dynamics. For the characterization of models, energy and structural parameters were used and results were compared with experimental data obtained from the literature. Agreement with experimental data was found in better attachment of pyrene to hydrophobic core, with the posibility of a higher saturation of copolymer with pyrene depending on increasing length of PHB and with growing size of nanoparticles in dependence on an increasing length of copolymeric chains. In order to speed up calculations and study of such structures, several simplifications was tested. This includes the possibilities of shortening the chains, surrounding only one segment of PHB by pyrene molecules, and calculating the interaction energies by less time-consuming way.