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Insilcoanalysis and molecular docking analysis of dnaaprotein from staphylococcus Aureus
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| Author:
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SELVARAJ JAYARAMAN, VISHNUPRIYA VEERARAGHAVAN
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| Abstract:
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Background: Staphylococcus aureus (S. aureus) is a popular gram-positive pathogen that prevails as a global source of bacterial infections. DnaA protein plays an important role in replication of S.aureus, so it considered as a potential target for the identification of new drug molecules. So far the structure of DnaA was not available.
Aim: the present study was aimed at assessing the insilco analysis and molecular docking analysis of DnaA protein from staphylococcus aureus.
Methods: In this paper molecular modeling techniques were done using MODELLER 9v9.19 software to construct the 3-dimensional structure of DnaA protein with the help of a template. The stereochemical quality of the best model was validated by PROCHECK server and the CASTp used for locating, delineating and measuring concave surface regions on the three-dimensional structure of the protein. In order to identify the potential drug molecules against DnaA protein, molecular docking studies were carried out using Pyrx. Results: Results of docking studies showed that the compounds Thalicarpine and Helenalin showed best interaction with DnaA protein.
Conclusion: It is concluded from the present findings that these two compounds may act as potential drug candidates against S.aureus infection. Further experimental analysis is needed to confirm the results of insilico analysis.
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| Keyword:
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Staphylococcus aureus, DnaA, Homology Modelling, Molecular Docking
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| EOI:
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| DOI:
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https://doi.org/10.31838/ijpr/2020.SP1.442
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| Download:
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