Unveiling the molecular mechanisms of drug solvation and their release is beneficial to understanding nanoparticle self-assembly and encapsulation of drugs. PCPY (PC = polycarbonate and PY = 2-pyrrolidine-1-yl-ethyl-amine) is a pH-sensitive amphiphilic polymer known for its Nano-carrier capabilities. Previous studies show that covalently conjugating Doxorubicin (DOX) to PCPY improves the efficacy and reduces the cardiotoxicity of DOX. The mechanism involved hinders DOX release except for reactions initiated by specific Acidic pH levels. Additionally, in acidic pH levels, the PCPY-DOX complex shows a controlled release of DOX molecules credited to the cleavage and presence of conditionally unstable amide linkages in PCPY-DOX complexes. This research investigates the molecular mechanisms behind these interactions and processes. It implements two different methods of molecular dynamics (MD), namely, all atomistic MD and semi-empirical MD (Reactive Force Field). All atomistic MD addresses the interactions where molecular mechanisms are involved in solvating Doxorubicin molecules in acidic and non-acidic environments. The Reaction Force Field (ReaxFF) addresses the controlled release of DOX from the core of the polymeric nanoparticles (PCPY-DOX). This study enables the development of polymeric nanoparticles with the controlled release of DOX to targeted cancer cells and a release tuned to specific cells’ environmental conditions.

Molecular Modeling of Solvation and Release efficiency of Anti-Cancer drug in pH Mediated Copolymers

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.