Validation of novel catechol derivatives as potent Escherichia coli MetAP inhibitors using Molecular Docking and Molecular Dynamics Simulation.

The increased binding score, good oral bioavailability, and better binding free energy endorse the reliability of the ligand Met592, i.e., (R, E)-4-(4-(2-(((9H-purin-6-yl)amino)methyl)- 4,5-dimethylphenyl)thiazol-2-yl)-4-aminobut-2-enoic acid, as the probable drug candidate to treat uropathogenic E. coli.