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

Polymer-based drug delivery systems have the ability to organize stable self-assembled nanocarriers con-taining hydrophobic cores allow to delivery of poorly water-soluble anticancer drugs by drug encapsula-tion 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; molec-ular 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 inter-actions. 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.(c) 2022 Elsevier B.V. All rights reserved.