*2.8. Molecular Docking*

The interaction between pancreatic α-amylase and both caffeic acid and p-coumaric acid was performed using Autodock-4.2.6 and Discovery. The three-dimensional coordinates of pancreatic α-amylase (PDB ID: 1hny) were retrieved from the protein data bank (www.rcsb.org, accessed on 22 February 2022). The X-ray structure was 1.8 Å [45]. The enzyme structure was pre-processed by adding polar hydrogen atoms, deleting unessential water molecules, and adding Kollman charges through Autodock. Similarly, the two-dimensional structures of both caffeic acid and p-coumaric acid were downloaded from the PDB website (CID: 689043 and CID: 637542, respectively). The ligands were prepared through Autodock, and Gasteiger charges were added. Molecular docking was performed through Autodock using a genetic algorithm, and the output was set to Lamarckian GA (4.2).
