In silico structural analysis of the cell division protein, FtsZ : screening natural products for inhibitors

Abstract EN

FtsZ is a tubulin homolog in bacteria.

It forms a Z-ring to recruit other proteins in the process of cell division through its GTPase activity.

Amino acid sequence of FtsZ was obtained from uniprot database and used for the determination of primary and secondary structures by several online tools.

Homology modeling was carried out by SWISS-MODEL and PHYRE2.

The models were evaluated and quality assessment indicated that the model produced by SWISS-MODEL had better quality than PHYRE2.

Therefore, SWISS-MODEL was used in docking twenty five natural products by AutoDock 4.2.6.

Dunnianol, pebrellin, dalbinol and hederagenin had docking energy higher than the previously used berberine and sanguinarine.

Analogs of Dunnianol were sketched by ChemBioOffice Ultra 11.0 and docked.

The analogs 2,4 and 7 had higher docking energy than the original compound.

These natural products and the analogs obtained in this study could serve as possible inhibitors of this cell division protein, a new target in the development of new antimicrobials.