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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 3
BKCSDE 31(3)
March 20, 2010 

Molecular Docking Study of Aminoacyl-tRNA Synthetases with Ligand Molecules from Four Different Scaffolds
Nagakumar Bharatham, Kavitha Bharatham,Yuno Lee, Songmi Kim, Prettina Lazar, Ayoung Baek, Chanin Park, Heesung Eum, Hyun Joon Ha, Sae Young Yun, Won Koo Lee, Sunghoon Kim, Keun Woo Lee*
aaRS (aminoacyl-tRNA synthetase), HisRS, IleRS, Antibacterial drug target, Molecular docking simulation
Aminoacyl-tRNA synthetases (aaRSs) play vital roles in protein biosynthesis of living organisms and are interesting antibacterial drug targets. In order to find out new inhibitor candidate molecules as antibacterial agent, the binding modes of the candidate molecules were investigated at the active sites of aaRSs by molecular docking study. The docking simulations were performed with 48 compounds from four different scaffolds into the eight different aaRSs. The results show that scaffolds 3 and 4 compounds have consistently better binding capabilities, specifically for HisRS (E. coli) and IleRS (S. aureus). The binding modes of the best compounds with the proteins were well compatible with those of two ligands in crystal structures. Therefore, we expect that the final compounds we present may have reasonable aaRS inhibitory activity.
606 - 610
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