Molecular Dynamics Prediction of the Solubility of Paracetamol in Polyethylene Glycol- Polylactide Copolymer Formulations

Molecular Dynamics; Polymers; Drug formulation; Solubility


  • Isaac Tegladza
    College of Chemical Engineering, Nanjing Tech University, Nanjing Jiangsu 211816, China.
  • Victus Kordorwu Department of Chemical Engineering, Northeastern University, 360 Huntington Ave, Boston MA 02115, United States
July 30, 2022


The poor dissolution profile of insoluble drugs such as Paracetamol (PCM) has been unbearable in the pharmaceutical industry. However, drug-polymer formulations are known to remedy this challenge. This study investigates the molecular dynamic prediction of the solubility/miscibility of paracetamol-polyethylene glycol-polylactide (PCM-PEG-PLA) copolymer formulation. Polymer chain analysis of various mole fractions of PEG and PLA monomers indicates that an increase in the concentration of PLA and a subsequent decrease in the concentration of PEG increases the copolymer solubility. The results also show that copolymerization of PEG increased the chain flexibility of the copolymers and the miscibility of the drug-copolymer formulation by enhancing the solubility of the copolymers. The mobility of the drug was investigated under NVE, NPT, and NVT ensembles. The simulation yields a maximum diffusion coefficient of 1.44*10-10 m2/s for the NPT ensemble.