Molecular Dynamics Simulations and Experimental Results Provide Insight into Clinical Performance Differences between Sandimmune® and Neoral® Lipid-Based Formulations.

Dallas B WarrenShadabul HaqueMitchell P McInerneyKaren M CorbettEndri KastratiLeigh FordHywel D WilliamsVincent JanninHassan BenameurChristopher J H PorterDavid K ChalmersColin W Pouton

Published in: Pharmaceutical research (2021)

The current data suggests that MD simulations are a potential method to model the fate of LBFs in the gastrointestinal tract, predict their dispersion and digestion, investigate behaviour of APIs within the formulations, and provide insights into the clinical performance of LBFs.

Keyphrases

molecular dynamics simulations
molecular dynamics
molecular docking
risk assessment
data analysis
monte carlo