Marine natural compounds as potential CBP bromodomain inhibitors for treating cancer: an in-silico approach using molecular docking, ADMET, molecular dynamics simulations and MM-PBSA binding free energy calculations.

ABSTRACT: The cAMP-responsive element binding protein (CREB) binding protein (CBP), a bromodomain-containing protein, engages with multiple transcription factors and enhances the activation of many genes. CBP bromodomain acts as an epigenetic reader and plays an important role in the CBP-chromatin interaction which makes it an important drug target for treating many diseases. Though inhibiting CBP bromodomain was reported to have great potential in cancer therapeutics, approved CBP bromodomain inhibitor is yet to come. We utilized various in silico approaches like molecular docking, ADMET, molecular dynamics (MD) simulations, MM-PBSA calculations, and in silico PASS predictions to identify potential CBP bromodomain inhibitors from marine natural compounds as they have been identified as having disti

SUBMITTER: Ali ML 

PROVIDER: S-EPMC11411048 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature