Computational Analysis of Morpholino-Pyrimidine Inhibitors’ Binding to TB Drug Target DprE1 Reveals Potency-Enhancing Structural Changes and Interactions

https://pubmed.ncbi.nlm.nih.gov/38112325

This study used computational methods to analyze the binding of morpholino-pyrimidine inhibitors to the TB drug target DprE1, finding that specific interactions and structural changes contribute to the inhibitors’ potency, and suggesting modifications to further enhance their activity.