Molecular Docking of P450arom and Hex

The structures of the ligands S-(+)- and R-(−)-Hex were obtained from the database of Chemicalbook (https://www.chemicalbook.com (accessed on 29 January 2023)). The crystal structures of four P450arom isoforms with PDB IDs of 3EQM, 5JL6, 5JL7, and 5JL9 were provided from the Protein Data Bank (http://www.rcsb.org/ (accessed on 29 January 2023)). The molecular docking of the P450arom isoforms and Hex enantiomers was carried out by the software of Autodock 4.0 (The Scripps Research Institute, San Diego, CA, USA), and the affinity was generated by AutoGrid. The ligand structures were built and minimized by using Discovery Studio software (Accelrys Software Inc., San Diego, CA, USA). Before docking, the original small molecule ligand was removed, the protein was hydrogenated, and its charge was calculated. The molecular docking lattice was set as 40 × 40 × 40 in dimension with spacing of 0.375 angstrom. The Lamarckian genetic algorithm (LGA) was used in the ligand conformation search process. Each molecule performed 50 independent docking operations, and the maximum number of energy assessments was 2.5 million. The other parameters were kept as the default values. The successful prediction was obtained at the condition of the root mean square deviation (RMSD) less than 2 Å.