Evolutionary-docking targeting bacterial FtsZ

07 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


To accurately predict binding of inhibitors to the FtsZ cell division protein of the antibiotic-resistance Staphilococcus aureus pathogen, evolutionary library docking, ligand-efficiency predictions and rank consensus docking strategies have been sequentially applied. Starting from the crystallographic FtsZ bound model of the PC190723 reference ligand, fragments were derived to generate children molecules fitting low docking-scores with low molecular sizes and hydrophobicities using the DataWarrior Build Evolutionary Library. PC190723 fragment children molecules combined with toxicity filters, and consensus ranks with ligand efficiencies and AutoDockVina docking, identified new benzamide and non-benzamide chemotypes with nanomolar docking-scores and improved specificities to continue with anti-FtsZ ligand investigations


Staphilococcus aureus
interdomain cleft
evolutionary libraries


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