Identification of FtsZ Protein Nucleotide-Binding Site Effectors Based on Cheminformatics and Structural-Biological Analysis - Cytology and Genetics

There is a large group of bacterial FtsZ inhibitors whose biological activity has been confirmed biochemically. 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. With 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 interdomain cleft (IDC), were identified.