Antibacterial mechanisms identified through structural systems pharmacology.

ABSTRACT:

Background

The growing discipline of structural systems pharmacology is applied prospectively in this study to predict pharmacological outcomes of antibacterial compounds in Escherichia coli K12. This work builds upon previously established methods for structural prediction of ligand binding pockets on protein molecules and utilizes and expands upon the previously developed genome scale model of metabolism integrated with protein structures (GEM-PRO) for E. coli, structurally accounting for protein complexes. Carefully selected case studies are demonstrated to display the potential for this structural systems pharmacology framework in discovery and development of antibacterial compounds.

Results

The prediction framework for antibacterial activity of compounds was validated f

SUBMITTER: Chang RL 

PROVIDER: S-EPMC3853765 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature