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Molecular Docking Studies Of Some Novel Furan Derivatives As Potent Inhibitors Of Staphylococcus Aureus
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| Author:
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JUDY JAYS, S MOHAN, J SARAVANAN
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| Abstract:
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With the emergence of multiple drug resistance strains of S.aureus, there is a deficiency in the treatment options
available for the infections caused by these microorganisms. In attempts to develop lead antibacterial agents,
especially targeting S.aureus, a series of novel furan-azetidinone hybrid compounds have been synthesized. Docking
simulations were performed for the novel hybrid compounds at the active site of four antibacterial targets-
Dihydrofolate reductase (PDB: 3SRW), DNA gyrase (-PDB: 5BS3), Dihydropteroate synthetase (PDB: 1AD4) and
pyruvate kinase (PDB: 3T07). Molecular docking studies are capable of predicting the activity of an experimental set of
compounds as they offer important information of the potential binding modes of inhibitors. This study explores the
furan-azetidinone compounds as prospective inhibitors of four essential enzymes of S.aureus. The title compounds
have shown good docking scores for dihydrofolate reductase enzyme of S.aureus. Molecular docking suggests that
compound 4b (2-hydroxy derivative) is a prospective inhibitor of Dihyfrofolate reductase and is specific in binding at
the active site of the enzyme. It forms H-bonding interaction with PHE 36 at the active site of the protein, similar to
the standard drug. However the test compounds show lower docking scores against DNA gyrase, Dihydroteroate
synthetase and pyruvate kinase of S.aureus signifying that they may not be effective against these bacterial proteins.
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| Keyword:
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Furan, Azetidinone, Docking, S.aureus
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| EOI:
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| DOI:
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https://doi.org/10.31838/ijpr/2019.11.01.025
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| Download:
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