SUMMARY. There is a large group of bacterial FtsZ inhibitors, the biological activity of which has been confirmed biochemically. However, the sites of protein-ligand inter-action for most of them remain unknown, significantly complicating the further search and combinatorial design of FtsZ inhibitors. This study presents the results of bioinformatic analysis of bacterial FtsZ effectors, targeting the sites of 4-hydroxycoumarin binding (BP1 and BP2). Hear we present new data, based on original results of pharmacophore screening, chemoinformatics, molecular docking, molecular dynamics simulations, AI-predictions, etc. The object of the study was a combined library of 379 compounds, formed based on revision of the structural database RCSB Protein Data Bank and biochemically proven FtsZ effectors from ChEMBL. Based on the results of a comprehensive study, 39 compounds were selected, of which 28 were identified as effectors of the BP1 and BP2 sites, and another 11 as specific effectors of the BP2 site, located in the BP2/IDC superpocket.
Keywords: FtsZ, BP1, BP2, coumarins, ligand-protein interaction, chemoinformatics, pharmacophore search, molecular docking, AI
