Target Based Virtual Screening of New Leads Inhibitor against Bacterial Cell Division Protein FtsZ for the Discovery of Antibacterial Agents.

BACKGROUND: Staphylococus epidermidis coagulase negative and gram positive streptococci have emerge as major nosocomial pathogens associated with infection of implanted medical devices and dandruff in human scalp. S. epidermidis filamenting temperature-sensitive mutant Z (FtsZ) gene encoded FtsZ protein that assembles at future bacterial cell division site that form Z-ring structure. FtsZ is a tubulin homologue protein with low sequence similarity; this makes it possible to inhibit bacterial FtsZ protein without affecting the eukaryote cell division.

OBJECTIVE: In the present study phytochemicals of Cinnamomum zeylanicum, Punica granatum and Glycyrrhiza glabra were virtually screened for their antibacterial activity against Staphylococcus epidermidis cell division protein, FtsZ.

METHODS: Molecular docking method were used to investigate new leads inhibitor against bacterial cell division protein FtsZ. SwissADME and ProTox tool were used to evaluate toxicity of lead molecule.

RESULTS: Molecular docking based screening confirmed among 122 phytochemicals β-Sitosterol and glabrol showed the highest inhibitory activity against FtsZ. SwissADME tool showed β-Sitosterol and glabrol ideal antibacterial agents.

CONCLUSION: Structure based drug design strategy has been broadly used to optimize antimicrobial activity of small molecule/ligand against large protein receptor of disease causing pathogens gives a major breakthrough in pharmaceuticals industries. The Molecular docking and SwissADME tool showed that β-sitosterol and glabrol may be developed to a potential topical and sublingual antibacterial agent respectively.