Molecular dynamics simulations and experimental analysis of lyotropic liquid crystalline phase behavior and drug...

Lyotropic liquid crystals (LLCs) are a promising class of self-assembled systems with highly tunable topologies. They offer considerable potential for long-acting drug delivery because of their sustained-release capabilities and facile preparation. However, molecular mechanisms underlying LLC formation and the effects of topology on drug release remain poorly understood. In this study, LLC systems with distinct topologies were constructed using soya phosphatidylcholine and glyceryl dioleate. The release behaviors of three model compounds with different hydrophilicities were systematically investigated through in vitro and in vivo experiments. Additionally, molecular dynamics simulations were employed to visualize the lipid self-assembly and elucidate drug release mechanisms at the molecular level. The results reveal that drug release is synergistically regulated by the LLC structure and intermolecular interactions between drugs and lipids (soya phosphatidylcholine and glyceryl dioleate). Notably, molecular dynamics simulations provide ultramicroscopic insights into LLC formation and drug release mechanisms, complementing experimental observations and offering perspectives that are difficult to achieve using conventional techniques.