Applications of Molecular Dynamic Simulations in Lipid-Based Drug Delivery System

Lipid-based drug delivery systems (LBDDSs) have widely been investigated as potential carriers for targeting water-insoluble molecules. However, the structural integrity, drug localization, and droplet stability are critical factors that need to be considered. Molecular dynamics simulations (MDS) is an in silico technique that provides a useful approach for molecularly simulating the system and provide critical appraisal of various features of LBDDS. MDS is a hybrid technique that provides the key formulations properties before the experimental setup that provides information on stable attributes of a lipid-based formulation. In this review, we have summarized critical information of molecular dynamics, simulation procedure, software utilized, and applications in lipid-based drug delivery field.