Replication Data for Omega-3 DHA as a Blank Canvas: A Molecular Approximation to How Lipid Mediators Modulate LGR6 in Inflammation Resolution

This dataset brings together computational models and simulation results that explore how lipid-based molecules affect the human LGR6 receptor, a G protein-coupled receptor (GPCR) involved in inflammation. It includes structural predictions, molecular docking, and molecular dynamics simulations that show how different lipid molecules interact with LGR6 in both its active and inactive forms.

The receptor structures were predicted using AlphaFold2 and AlphaFold3, while docking results were produced with AutoDock Vina and GOLD. Long molecular dynamics simulations were carried out using Amber24, with each system run five times to ensure consistency and reliability.

The dataset features several lipid mediators, including Maresin 1, Protectin D1, Leukotriene B4, and DHA-derived molecules, allowing researchers to see how small chemical changes in these lipids can influence LGR6’s shape and activity. It also includes results from protein structure network analyses, which map out how different parts of the receptor communicate during the simulations.

All files are provided in common, open formats (such as PDB, CIF, VMD, and Amber topology/coordinate files), making them easy to visualize, compare, or reuse for further studies. Altogether, this collection offers a detailed, reproducible view of how bioactive lipids may regulate LGR6 and contribute to the resolution of inflammation.