Dynamics of Amphiphilic\nPoly(ε-Caprolactone)\nMicelles with Doxorubicin and Transition Temperature Predictions Using\nAll-Atom Molecular Dynamics Simulation

Despite\nthe advent of novel therapeutics, the efficient delivery\nof antineoplastic drugs remains a challenge. Biodegradable polymeric\nmicelles represent a promising frontier by offering enhanced drug\nsolubility, tumor targeting, and controlled release profiles. However,\nthe underlying dynamics governing the drug encapsulation and solvation\nwithin these micellar structures is still vague and poorly understood.\nIn this study, we used amphiphilic poly(γ-benzyloxy-ε-caprolactone)-<i>b</i>-poly(γ-2-[2-(2-methoxy ethoxy)ethoxy]ethoxy-ε-caprolactone)\nas a model copolymer with doxorubicin as a model drug and performed\nall-atom molecular dynamics simulations to understand the regulating\nmechanism of the encapsulation process. The results are in good agreement\nwith the experimental results. In addition, we interpreted the dynamic\nbehavior of the polymeric micelles and vital intermolecular interactions\nthat play a key role in drug encapsulation. Our study provides a theoretical\napproach to obtain insights for designing and enhancing novel anticancer\ndrug carriers for therapeutics.