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- Title
Molecular Modeling and docking studies of Murb inhibitors for klebsiella pneumonia infections.
- Authors
Thiyagarajan, C.; Shanthi, S.; Karthikeyan, M.; Thiruneelakandan, G.
- Abstract
Objectives: The bacterial enzme UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) is mainly involved in cell wall formation and it's a drug target for bacterial disease. It has 342 amino acid residues in their sequence. The 3D structure of the whole sequence of this protein is still unknown for klebsiella pneumoniae MurB(KN MurB). The present study was carried out to predict the 3D structure of KNMurB protein and efficiency of this protein against evaluated with natural compounds using docking studies. Methods: The hKNMurB protein was modeled using Modeller9v8. The compounds were retrieved from PubChem database. Docking studies were performed using AutoDock4.0. Results: The modeled KNMurB protein was validated using Ramachandran plot and it showed the value of 92.9% in the most favored regions. From the analysis of docking studies, the KNMurB protein binding with natural compounds Gamma-sitosterol, Lupeol, Ursolic acid showed the best binding energy and low IC50 value and included in ADME properties. Conclusions: The compounds -sitosterol, Lupeol, Ursolic acid could be a lead molecule sand supports for experimental testing as KNMurB inhibitors for the treatment of klebsiella pneumoniae infections.
- Subjects
KLEBSIELLA pneumoniae; ENZYME inhibitors; MOLECULAR docking; GLUCOSAMINE; BACTERIAL cell walls; TARGETED drug delivery; AMINO acid sequence; BACTERIAL disease treatment
- Publication
Drug Invention Today, 2014, Vol 6, Issue 1, p46
- ISSN
0975-7619
- Publication type
Article