Molecular Docking
The 3D structure in SDF format was acquired from PubChem data according to the CAS number (60-33-3) of the small molecule metabolite linoleic acid, and the structure was imported into ChemBio3D Ultra 14.0 for energy minimization. The Minimum RMS Gradient was set to 0.001, and the small molecule metabolite was saved in mol2 format. The protein long-chain acyl-CoA synthetase 1 (ACSL1) that interacts with the small molecule metabolite linoleic acid was identified from the database STITCH (http://stitch.embl.de/). Downloaded the protein structure of ACSL1 from the Uniprot database, and the protein structure was processed to remove protein crystal water, original ligand, etc on PyMOL2.3.0 platform. The optimized small molecules and protein structures were imported into AutodockTools-1.5.6 software for hydrogenation, charge calculation, charge distribution, and saved as ”pdbqt” format as ligands for molecular docking. POCASA 1.1 was used to predict protein binding sites, and the interaction mode analysis of molecular docking results were completed by PyMOL2.3.0 software.