Development of BET inhibitors as potential treatments for cancer: A search for structural diversity

The binding mechanism of NHWD-870 to bromodomain-containing protein 4 based on molecular dynamics simulations and free energy calculation

“…Recently, an analogue of NHWD-870 compound 2 (Fig. S43, ESI†) has been reported as ligand binding with BRD4-BD1 (PDB ID: 101 ). The binding model of compound 2 /BRD4-BD1 is similar to that with NHWD-870/BRD4 from our study.…”