Mechanical Properties of Drug Loaded Diblock Copolymer Bilayers: A Molecular Dynamics Study

D. GRILLO; J. ALBANO; E. MOCSKOS; J. FACELLI; M. PICKHOLZ; M. FERRARO

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2018

0021-9606

In this work, we present results of coarse-grain simulations to study the encap-sulation of prilocaine (PLC), both neutral and protonated, on copolymer bilayersthrough Molecular Dynamics (MD) simulations. Using a previously validated mem-brane model we have simulated loaded bilayers at different drug concentrations andat high (protonated PLC) and low (neutral PLC) pH. We have characterized keystructural parameters of the loaded bilayers in order to understand the effects ofencapsulation of PLC on the bilayer structure and mechanical properties. Neutralprilocaine was encapsulated in the hydrophobic region leading to a thickness increase,while the protonated species partitioned between the water phase and the PEO-PBDinterface, relaxing the PBD region and leading to a decrease in the thickness. Thetangential pressures of the studied systems were calculated and their componentswere decomposed in order to gain insights on their compensation. In all cases itis observed that the loading of the membrane does not significantly decrease thestability of the bilayer indicating that the system could be use for drug delivery.