Novel Inhibitors of Isoleucyl-tRNA Synthetase as Potential Antibacterial Drugs 7. Acknowledgements 5. Results 8. References 2. Aminoacyl-tRNA Synthetases (aaRS)1. Bacterial Resistance

SPROUT2 is a computer programme for de novo structure-based drug design which constructs templates from small molecular fragments in a stepwise manner. SPROUT was applied to a homology model of E. coli IleRS. Molecules corresponding to the designed molecular templates were synthesised and sent for biological evaluation. The eHiTS3 software from SimBioSys was used to carry out VHTS. This software can rapidly dock large libraries of ligands into an active site and report the best docking pose for each ligand along with a predicted binding affinity. The results were progressed through various filters (e.g. predicted solubility and affinity) and the best ligands were purchased and sent for biological evaluation. Following identification of initial hits small focused libraries were created around active molecules to establish SAR