Abstract
BackgroundLeucyl-tRNA synthetase (LeuRS) is one of the essential enzymes belonging to the family of aminoacyl-tRNA synthetases (aaRSs), which executes the translation of genetic code by catalyzing the specific attachment of amino acids to their cognate tRNAs. This process is very crucial for survival of micro-organism and thus the inhibition of LeuRS offered a novel and lucrative target for developing new antimicrobials.FindingsDocking studies using hybrid phenylthiazole-1,3,5-triazine derivatives revealed that these molecules acted as probable inhibitors of candida albicans cytosolic leucyl-tRNA synthetaseConclusionThe conjugates of phenylthiazole and 1,3,5-triazine can act as lead molecules towards the development of potential leucyl-tRNA synthetase inhibitors on the basis of molecular docking runs, which contribute to the possible mechanism of antifungal activity of these analogues.
Highlights
Infections caused by opportunistic pathogenic fungi, especially candida species, cryptococcus neoformans and aspergillus fumigates are associated with high morbidity and mortality in immunocompromised patients (Pfaller and Diekema, 2004)
Docking Till date a very few leucyl-tRNA synthetase inhibitors have been reported as antifungal agents
Molecular docking studies of hybrid phenylthiazole1,3,5-triazine derivatives have been carried onto the binding site of candida albicans cytosolic leucyl-tRNA synthetase editing domain to exemplify the orientation & binding affinity, and Dockscores calculated from the docked conformations of the thymidylate synthetase -inhibitor complexes using LigandFit within DS 2.5
Summary
Infections caused by opportunistic pathogenic fungi, especially candida species, cryptococcus neoformans and aspergillus fumigates are associated with high morbidity and mortality in immunocompromised patients (Pfaller and Diekema, 2004). Aminoacyl-tRNA synthetase (aaRS) enzymes have recently gained focus of attention as novel potential target for antimicrobial drug research (Pohlmann and Brötz-Oesterhelt, 2004). We have tried to work out the inhibitory effect of hybrid phenylthiazole-1,3,5-triazines on the candida albicans cytosolic leucyl-tRNA synthetase editing domain through molecular docking studies to elucidate probable mechanism of action of 1,3,5-triazine as antifungal agent. Using the 'Binding Site' tool panel available in DS 2.5, the minimized candida albicans cytosolic leucyl-tRNA synthetase editing domain was defined as receptor, and binding site was defined as volume occupied by the ligand in the receptor, with a radius of 5 Å.
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