*3.2. Receptor and Ligand Preparation*

HSA structure was obtained from the Protein Data Bank with PDB-ID: 6HSC in a threedimensional state. The structure of HpzA was taken in SDF format from the PubChem database with PubChem CID: 854026 in a three-dimensional state. The water molecules and other cocrystallized ligands (i.e., aristolochic acid, myristic acid, and 1,2-ethanediol) present in the protein structure were removed PDB file and optimized through the Swiss-PDB-Viewer tool (2021) [40]. The PDB files of receptor HSA and SDF file of the ligand HpzA were converted in the required format, i.e., PDBQT by InstaDock [41]. Appropriate atom types were assigned to both protein and ligand structures before performing docking.
