Method for assessing the potential of a chemical entity to associate with a molecule or molecule complex and method for identifying a potential d-ala-d-ala ligase inhibitor or homologue thereof

摘要

"METHOD FOR ASSESSING THE POTENTIAL OF A CHEMICAL ENTITY TO ASSOCIATE WITH A MOLECULE OR COMPLEX OF METHODS AND METHOD TO IDENTIFY A POTENTIAL INHIBITOR OF D-ALA-D-ALA LIGASE OR A HOMOGUE The invention is based on the discovery that certain small molecules can bind to D-Ala-D-Ala ligase ATP binding sites, even in the absence of enzyme substrates, and can cause a conformational change in enzyme structure similar to that occurring. by binding the ATP and the substrate for the enzyme. Without relying on any theory, it is believed that said conformational change is required for both activation and inhibition of the enzyme. The information obtained from this discovery allowed the identification of the interaction keys at the active site of the enzyme, as well as the design and optimization of inhibitors.