Botanical Ligands Targeting the MT1 Melatonin Receptor: Docking and Molecular Dynamics Simulation
Introduction
Melatonin protects the skin through the MT1 receptor, but its direct use in cosmetics faces stability and regulatory challenges. We explored botanical compounds as natural alternatives, combining docking and molecular dynamics (MD) simulations to predict their binding to MT1. This workflow highlights the most promising candidates, guiding further experimental validation.
Methods
Deliverables
- Key residues
- Interaction persistence
- Binding mechanisms
- Candidates prioritized for experiments
Results & Discussions
We established a ranking of botanical ligands for their predicted interactions in the melatonin binding pocket of MT1.
The analysis highlighted both known residues and new contributors to binding. In the figure on the right, ligands from different families are compared, with the number of H-bonds shown on a color scale.
MD simulations confirmed that these H-bonds remain stable over time, supporting the shortlist of promising binders.En collaboration avec Yves Rocher
In collaboration with Yves Rocher
Yves Rocher builds its identity around “botanical beauty,” leveraging decades of botanical research and plant-based science to formulate cosmetics. Its teams — botanists, agronomists and cosmetic scientists — cultivate and study hundreds of plant species in their own gardens to identify active compounds beneficial for skin and hair. Yves Rocher uses natural extraction methods and eco-conscious production to transform plant extracts into skincare, bodycare, haircare and fragrance formulas, aiming for effectiveness and safety. The brand’s “from plant to skin” model ensures full control over sourcing, formulation and quality — which supports traceability and sustainable innovation.
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