Computational Screening of Bacteriocins for Antimicrobial and Anticancer Activities

Crystal structures of different target proteins, such as DNA gyrase B (PDB: 6F86.pdb) for antibacterial activity, NADPH oxidase for antioxidant activity (PDB: 2CDU.pdb), and VEGFR2 (PDB: 2OH4.pdb) for anticancer activity, were fetched from the Protein Data Bank (RCSBPDB). Following the retrieval of protein crystal structures, reported bacteriocins of L. acidophilus, such as acidocin A, acidocin B, and lactacin F, were predicted from the AlphaFold protein structure database. The ClusPro protein–protein docking server (https://cluspro.bu.edu, accessed on 17 October 2022) was used for the simulation of molecular docking [27 (link),28 (link),29 (link)]. To confirm the binding position between bacteriocins and the target proteins, the docking results were visualized in the PyMOL version 2.5.2 and Discovery Studio version 21.1.0.20298.