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

Urinary tract infections (UTIs) are the most common form of nosocomial infection primarily caused by Escherichia coli . Complicated UTIs carries higher risk of treatment failure, recurrent infections and increased morbidity. Methionine aminopeptidase (MetAP) has got tremendous importance as bacterial drug target due to its role in cell growth and membrane integrity. However, participation of metal chelating residues and occurrence of the enzyme in human body complicates the process of selection of suitable inhibitor. This necessitates search of novel inhibitors with more interaction with active site residues as the MetAP has highly conserved active site residues. In this study, novel catechol derivatives were generated virtually and performed computational studies to find the best group of molecules with more stable binding.