SUMMARY. There are a significant number of inhibitors of the bacterial FtsZ protein, the biological activity of which has been confirmed biochemically, but their binding sites remain unclear. This significantly complicates further combinatorial design, and in the current study we present the results of a computational search for effectors of the Inter-Domain Cleft (IDC) site. The actual research was based on the results of pharmacophore screening using the Pharmit service and molecular docking with CCDC GOLD and iGEMDOCK programs. The objective group was a combined library of 379 compounds, which was designed based on revision of the structural database of the RCSB Protein Data Bank and compounds from the ChEMBL database, for which direct interaction with FtsZ has been proven biochemically. According to the results of pharmacophore search, docking and structural analysis, 88 effectors of the IDC site were identified. One more curcumin compound has been identified as a potential IDC site effector.
Keywords: FtsZ, IDC, effectors, ligand-protein interaction, pharmacophore search, molecular docking
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