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Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations

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Bromodomain-containing protein 4 (BRD4) plays an important role in gene transcription in a variety of diseases, including inflammation and cancer. However, the mechanism by which the BRD4 inhibitors bind selectively to its bromodomain 1 (BRD4-BD1) and bromodom... ...