Design and development of polymeric micelles as nanocarriers for anti-cancer Ribociclib drug

Understanding drug transportation and delivery mechanism from a molecular viewpoint is necessary to find better treatment pathways. Here we explored the assembly mechanism of the actions of the Ribociclib encapsulated by dodecylphosphocholine (DPC) micelle. All-atom molecular dynamics simulations were performed to explore the aggregation of DPC surfactants. The hydrophobic and van der Waals interactions are the main powerful forces for the drug encapsulation process. Hydrogen bonding and electrostatic interactions also play helpful roles in the DPC aggregation. Examines of the solvent accessible surface area and radial distribution function indicate that the DPC micelles can improve the aqueous solubility of a hydrophobic drug. This study shows the mechanism of drug loaded DPC micelles and provides new way for the design and development of drug delivery systems with necessary properties. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study investigates the assembly mechanism of Ribociclib encapsulated by DPC micelle using all-atom molecular dynamics simulations. The main forces involved in the drug encapsulation process are hydrophobic and van der Waals interactions, with hydrogen bonding and electrostatic interactions also contributing. Solvent accessible surface area and radial distribution function analyses show that DPC micelles can improve the aqueous solubility of hydrophobic drugs, providing a new pathway for designing drug delivery systems with necessary properties.