International Journal of Chemical Studies
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P-ISSN: 2349-8528, E-ISSN: 2321-4902   |   Impact Factor: GIF: 0.565 NAAS Rating: 5.31 NEW

International Journal of Chemical Studies

Vol. 4, Issue 5 (2016)
Docking studies with drug bank compounds and inhibitor identification for an excellent drug target serine/Threonine protein kinase A of Mycobacterium tuberculosis


Author(s): Jagbir Singh, Rani Mansuri, Mahesh Kumar and Ganesh Chandra Sahoo

Abstract: The phosphorylation of Serine/Threonine protein kinaseA (PknA) enzyme plays an important role in cellular signaling transduction in Mycobacterium tuberculosis (Mtb) and has very less homology with humans. Hence, use of PknA as drug target may be good approach towards drug designing. Crystal structure of PknA was used for structure based inhibitor identification. Approved compounds from Drug Bank were docked using Glide (Schrodinger9.2) with PknA and ten approved compounds, showed good interaction within the active pocket of target protein. Compounds DB00349 (Clobazam), DB00348 (Nitisinone), DB04552 (Niflumic Acid), DB00821 (Carprofen), DB00643 (Mebendazole), DB08621 (Thiamphenicol), DB00498 (Phenindione), DB00744 (Zileuton), DB00897 (Triazolam) and DB01123 (Proflavine) showed the highest XP glide score and good interaction with PknA protein. Hence, these selected compounds have been or being used as medicinal compounds for humans. These may also be tested and used as combination drug with present antitubercular drugs to kill the Mtb at faster rate. These compounds may also be used as template for further ligand based drug designing and combinatorial compound library designing.

Pages: 10-16  |  1178 Views  26 Downloads

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How to cite this article:
Jagbir Singh, Rani Mansuri, Mahesh Kumar, Ganesh Chandra Sahoo. Docking studies with drug bank compounds and inhibitor identification for an excellent drug target serine/Threonine protein kinase A of Mycobacterium tuberculosis. Int J Chem Stud 2016;4(5):10-16.
International Journal of Chemical Studies