VOLUME 5 NUMBER 2 (July to December 2012)

Philipp. Sci. Lett. 2012 5 (2) 122-130
available online: August 27, 2012

*Corresponding author
Email Address: jbbillones@upm.edu.ph
Submitted: June 07, 2012
Revised: July 04, 2012
Accepted: July 07, 2012

ARTICLE

Towards antituberculosis drugs: virtual screening for potentialinhibitors of pantothenate synthetase of Mycobacterium tuberculosis

by Vivien Cherie C. Uy and Junie B. Billones*

Department of Physical Sciences and Mathematics, College of Arts and Sciences
     University of the Philippines Manila, Padre Faura, Ermita, Manila 1000 Philippines
A structure-based pharmacophore has been generated based on the binding site ofpantothenate synthetase. The pharmacophorewas used to screen libraries of compounds forpotential inhibitors of the enzyme. The top hitwas compound NSC_125296 (2-hydroxy-3-[(2E)-1-(3-hydroxy-1,4-dioxonaphthalen-2-yl)-3-phenylprop-2-en-1-yl]naphthalene-1,4-dione) with binding energy that is over three times betterthan that of a known inhibitor nafronyl oxalate. Subsequentstructural modification of NSC_125296 yielded compounds withbetter binding energies compared to that of native substratepantoyl adenylate.

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