title: Virtual screening of potential inhibitor against FtsZ protein from Staphylococcus aureus.
abstract: The gram-positive bacterium Staphylococcus aureus, responsible for a wide variety of diseases in human involve all organ systems ranging from localized skin infections to life-threatening systemic infections. FtsZ, the key protein of bacterial cell division was selected as a potent anti bacterial target. In order to identify the new compounds structure based screening process was carried out. An enrichment study was performed to select a suitable scoring function and to retrieve potential candidates against FtsZ from a large chemical database. The docking score and docking energy values were compared and their atomic interaction was also evaluated. Furthermore molecular dynamics simulation were also been performed to check the stability and the amino acids interacted towards the FtsZ. Finally we selected C ID 16284, 25916, 15894, 13403 as better lead compounds. From these results, we conclude that our insilico results will provide a framework for the detailed in vitro and in vivo studies about the FtsZ protein activity in drug development process.
authors.affiliation: Bioinformatics centre (BIF), PG& Research Department of Biotechnology & Bioinformatics, Holy Cross College (Autonomous), Tiruchirapalli, 620002, Tamil Nadu, India.
authors.forename: Periyasamy
authors.initials: P
authors.lastname: Vijayalakshmi
authors.forename: Jaganathan
authors.initials: J
authors.lastname: Nisha
authors.forename: Manikkam
authors.initials: M
authors.lastname: Rajalakshmi
mesh_terms: D000595:Amino Acid Sequence; D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology*; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry; D002455:Cell Division; D003598:Cytoskeletal Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry; D004353:Drug Evaluation, Preclinical; D024901:Drug Resistance, Multiple, Bacterial / Q000187:drug effects*; D006801:Humans; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D013203:Staphylococcal Infections / Q000382:microbiology*; D013211:Staphylococcus aureus / Q000187:drug effects* / Q000378:metabolism
chemical_list: D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D003598:Cytoskeletal Proteins; C071525:FtsZ protein, Bacteria