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Protein-Protein interactions are deregulated or disrupted; it’s a new target for an anti-cancer agent development. In this work, the protein-protein interfaces mimics on a small molecule inhibitors of a molecular combinatorial ligand library (as a similar structure of protein-protein interfaces) was designed for disruption of NcoRSIN3- HDAC3 complexes. And molecular docking study was performed with Schrodinger-Maestro-9.3.5-Version, the designed five Ligands was shown good binding interactions and their docking score was around -11.9, As a result of five ligand of a novel analogue is showing superior anti- cancerous histone deacetylase inhibitor caused by the disruption of HDAC-3.
NcoR-SIN3-HDAC3, Histone deacetylase Inhibitors, Protein-Protein Interfaces.