Molecular Docking Analysis of Ferulic Acid Interactions

To verify the core targets in protein levels, molecular docking technology was used to better characterize the interaction activities between ferulic acid and TBI‐related core proteins. Regarding in silico procedures, the protein molecular structure of core targets was downloaded from the Protein Data Bank database (Zardecki et al., 2022 (link)). Chem Bio Office 2010 was used for 3D structure optimization with ChemBio3D Draw. Data were verified using Autodock Vina software. For binding assessment, the molecular docking setting was configured. To characterize the biological conformations in respective poses, the docking active center was scored for the binding energy between ligands and proteins. The optimal binding poses in every molecule were determined accordingly, and the molecular certification of the binding poses was assayed via Autodock Vina software by using a grid box setting (Forli et al., 2016 (link)). The docked parameters were scored and detailed for in silico visualization (Forli et al., 2016 (link); Zardecki et al., 2022 (link)).