Celastrol Docking with EPAC-1 Protein

AutoDock (version 4.2.6) was used to perform molecular docking of celastrol and cAMP‐ EPAC‐1 proteins. To obtain the necessary information about proteins, the PDB format files were accessed from the RCSB Protein Data Bank. The SDF format file of celastrol was retrieved from the NCBI PubChem Compound database (https://www.ncbi.nlm.nih.gov/pccompound/). After solvent and ligand removal, as well as hydrogenation, electron transfer, and other operations, EPAC‐1 protein files were prepared for use as receptors. Then, a PDBQT format file of celastrol was established to serve as the ligand for subsequent molecular docking analysis. The results were analyzed using AutoDockTools (version 1.5.7), while PyMOL (version 2.4.1) was used for visual simulation.