Charting the Bromodomain BRD4: Towards the Identification of Novel Inhibitors with Molecular Similarity and Receptor Mapping
November 2017
in “
Letters in drug design & discovery
”
TLDR Researchers identified promising inhibitors for the BRD4 protein, including finasteride and amentoflavone.
The study focused on identifying novel inhibitors for the Bromodomain BRD4, a protein linked to chronic diseases like diabetes and cancer. Using a multi-step approach involving 2D and 3D similarity searching and molecular docking, the researchers identified promising candidates, including finasteride and amentoflavone. Amentoflavone, in particular, had a molecular scaffold with previously reported activity, supporting the computational approach's validity. Receptor mapping provided insights into the pharmacophoric and haptophoric features necessary for effective BET inhibition, highlighting the importance of pocket size for selectivity.
