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62. Molecular docking study of aminoacyl-tRNA synthetases with ligand molecules from four different scaffolds - Bull.Kor.Chem.Soc 2010, 606

조회 수 4374 추천 수 0 2010.05.29 20:14:49
aziridine *.239.207.85

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, and Keum Woo Lee

 

Aminoacyl-tRNA synthetases 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 andidate 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 tha scaffolds 3 and 4 compounds have consistently better binding capabilities, specifically for HisRS and IleRs. The binding modes of the best compounds with the proteins were compatible with those of two ligands in crystal structures. Therefore, we expect that the final compounds we present may have reasonable aaRS inhibitory activity.

 

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