Investigation of self-assembled poly(ethylene glycol)-poly(L-lactic acid) micelle as potential drug delivery system for poorly water soluble anticancer drug abemaciclib

• Hydrophobic cores allow to delivery of poorly water-soluble anticancer drugs. • Molecular dynamics simulations were carried out for analyzing the aggregation of the PEG/PLA copolymer chains. • Polymer-based drug delivery systems capable of forming stable self-assembled nanocarriers. Polymer-based drug delivery systems have the ability to organize stable self-assembled nanocarriers containing hydrophobic cores allow to delivery of poorly water-soluble anticancer drugs by drug encapsulation process. Computational investigations can assist in designing of efficient drug-delivery systems. However, the high computational cost of simulation of nanocarrier self-assembly processes due to long-timescale required for equilibration are challenging. In this study we investigated the assembly mechanism of the abemaciclib anticancer drug encapsulated by the PEG-PLA copolymer micelle; molecular dynamics simulations were carried out for analyzing the aggregation of the PEG-PLA copolymer chains. The process of drug encapsulation is mostly operated by the hydrophobic and hydrophilic interactions. The hydrogen bonding and electrostatic interactions also play an important role in aggregation of the PEG-PLA copolymer chains. Analyses of radial distribution function and solvent accessible surface area show that the PEG-PLA copolymer micelles can increase the hydrophobic drugs solubility. The study presents insights into the mechanism of the structure of drug-loaded PEG-PLA copolymer micelles to design the drug delivery systems with helpful properties.