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In-silico approach of 7-azaindole derivatives as inhibitors of bromodomain and insulin growth factor receptors for the treatment of diabetes related cancer.

Kamrudeen Samani, Uday Raj Sharma, Abhishek Raj Joshi, Surendra V, Manjunath PM, Giles D

Several 7-azaindole derivatives were designed for its dual targeted inhibition towards 1K3A and 4HY3. Drug likeness, ADME studies, virtual toxicity studies and molecular docking studies were carried out using Accelrys drug discovery studio 3.5. All the compounds were found to follow Lipinski rule of 5. Molecular docking was performed for 21 designed ligands against 1K3A and 4HY3 receptors. Some of the designed compounds possess good binding affinity towards 1K3A and 4HY3. The 21 designed 7-azaindole derivatives were then docked against 1K3A (Insulin growth factor) and 4HY3 (bromodomain) receptors .The compounds were found to be having good interaction with amino acids such as VAL 215, GLY 105, LYS 325, ASP 164, LYS 1138, LEU 1143 . The compound 3a4-(1Hpyrrolo[2,3-b]pyridin-2-yl)benzene-1,2-diol,4a 5-(1H-pyrrolo[2,3-b]pyridin-2-yl)benzene-1,3-diol and 20a 2-(2-iodophenyl)-1H-pyrrolo[2,3-b]pyridine having hydroxyl- and Iodo- substitution possess dual inhibition towards bromodomain and insulin growth factor receptor. Hence, these derivatives could be effective as a dual target in drug discovery for the cancer treatment.