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  • Chem Sci Trans., 2016, 5(3),  pp 541-554  

    DOI:10.7598/cst2016.1236

    Research Article

    Molecular Docking Study of Some Novel Combination of Tetrahydroimidazo[1,2-a]pyridine and Trizole Heterocyclics for Anti Staphylococcus Aureus

  • K. MURALI KRISHNA, P. LEKHA, P K. RAMAN and P. RAVEENDRA REDDY*
  • Department of Chemistry, Sri Krishna Devaraya University, Anantapuramu-515003, India
    SVU College of Engineering, Sri Venkateswara University, Tirupati-517502, India
  • Abstract

    Staphylococcus aureus is the most common cause of staph infections such as pneumonia, meningitis, osteomyelitis endocarditis, toxic shock syndrome (TSS) and septicemia. Sortase is an important protein involves in the membrane formation and shape determination in Staphylococcus aureus. We have measured the sortase content in control, Carrier control and experimental groups and found reduction in experimental groups. Using the 3-D structure of Sortase (PDB ID: 4O8L) from Staphylococcus aureus as target we evaluated the binding efficacy of inhibitors with MVD software. The inhibitor binding positions and affinities were determined using MVD scoring fitness functions. With this model, a flexible docking study of Sortase enzyme with derivatives was performed which showed best docking result. Our results may be helpful for further experimental investigations.

    Keywords

    Sortase, Docking, Staphylococcus, MVD software

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