Case studies
Botanical Ligands Targeting the MT1 Melatonin Receptor: Docking and Molecular Dynamics Simulation
This project explores natural botanical compounds as potential modulators of the MT1 melatonin receptor, using an integrated workflow combining docking and molecular dynamics simulations. By identifying the most promising candidates and analyzing their key interaction mechanisms, we provide a rational basis for future cosmetic or therapeutic development.
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Controlled Release Study of Retinol and Hyaluronic Acid from Multilamellar Vesicles
In the evolving field of dermo-cosmetics, multilamellar vesicles (MLVs) stand out as versatile carriers for both hydrophilic and lipophilic actives, offering tunable release profiles through their multi-bilayer structure and lipidomics-based composition. This study delves into the interactions of retinol and hyaluronic acid (HA) with MLVs, revealing how retinol achieves controlled, composition-dependent exchange across bilayers with minimal membrane disruption, while HA's hydrogen-bonded hydration networks in aqueous layers make MLVs an ideal vehicle for targeted delivery via fusion. Free-energy profiles underscore retinol's shallow lipid integration versus HA's strong permeation barrier, paving the way for customized formulations with enhanced stability and efficacy.
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Topology matters: Cyclic Peptide Permeate Skin-Membrane Mimics More Easily Than Linear Analog
In the quest for effective transdermal drug delivery, the skin's outer barrier poses a significant challenge, restricting the passage of most molecules. Leveraging advanced molecular dynamics simulations and precise lipidomics-based models of the stratum corneum, we compared cyclic and linear peptide analogs. The results are striking: cyclic peptides maintain a compact, rigid structure that enhances conformational stability, hydration, and passive permeability, allowing them to permeate skin-membrane mimics vastly more easily— with log P values differing by an astonishing 19 orders of magnitude compared to their flexible linear counterparts. This insight opens new avenues for optimizing peptide-based therapeutics.
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