Molecular Dynamics Simulation Studies of Bile, Bile Salts, Lipid-Based Drug Formulations, and mRNA-Lipid Nanoparticles: A Review

Amali G. Guruge, Dallas B. Warren, Colin W. Pouton, David K. Chalmers

Research output: Contribution to journalReview ArticleResearchpeer-review


Lipid-based formulation (LBF) is an effective approach for delivering hydrophobic drugs into the systemic circulation by oral administration. However, much of the physical detail regarding the colloidal behavior of LBFs and their interactions with the contents of the gastrointestinal (GI) environment is not well characterized. Recently, researchers have started to use molecular dynamics (MD) simulations to investigate the colloidal behavior of LBF systems and their interactions with bile and other materials present in the GI tract. MD is a computational method, based on classical mechanics, that simulates the physical movements of atoms and provides atomic-scale information that cannot easily be retrieved using experimental investigations. MD can provide insight into assist the development of drug formulations in a cost and time-effective manner. This review summarizes the application of MD simulation to the study of bile, bile salts, and LBFs and their behavior within the GI environment and also discusses MD simulations of lipid-based mRNA vaccine formulations.

Original languageEnglish
Pages (from-to)2781-2800
Number of pages20
JournalMolecular Pharmaceutics
Issue number6
Publication statusPublished - 17 May 2023


  • bile
  • bile salts
  • colloids
  • drug formulations
  • gastrointestinal tract
  • lipid nanoparticles
  • lipid-based formulations
  • molecular dynamics simulations
  • mRNA delivery
  • solubility
  • surfactants

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