SUMMARY. There is a large group of bacterial FtsZ inhibitors, the biological activity of which has been confirmed bio-chemically. However, the sites of protein-ligand interaction 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, the interaction of which has been proven and documented in the ChEMBL database of biologically active molecules. Using an integrated approach, based on chemo- and bioinformatic methods, and AI-based predictions, 23 inhibitors of Nucleotide-Binding Site (NBS), as well as 16 new effectors of the Inter-Domain Cleft (IDC) site, were identified.
Keywords: FtsZ, nucleotide-binding site, inter-domain cleft, effectors, ligand-protein interaction, FragFp, pharmacophore search, molecular docking, artificial intelligence
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