Molecular interaction of Survivin and Piperine by computational docking analyses for neuroblastoma targeting

BACKGROUND: Neuroblastoma (NB) is a childhood cancer causing significant mortality in at least 1% children worldwide. NB is an embryonically derived tumor. The causative agents include genetic predisposition and dysregulated signaling cascades. Survivin is an important anti-apoptotic protein that is significantly up-regulated in NB. In this study, a naturally occurring ligand - Piperine was assessed for its interaction with Survivin protein. PURPOSE: The study was undertaken in order to identify the experimental feasibility of Survivin inhibitor ligand Piperine as targeting treatment of NB. METHODS: Protein sequences were retrieved and saved in PDB format. Similarly, the ligand data was processed using MGL (Molecular Graphics Laboratory) and chimera tools and saved in PDB format. Both protein and the ligand data were then uploaded to the docking server and docking parameters were set. RESULTS: In-silico docking study of a protein ligand interaction resulted in –3.36 Kcal/mol free energy value for the ligand, with an involvement of 1 hydrogen bond, 7 hydrophobic interactions and 13 ionic interactions. The results were correlated with the existing free energy value of > –3 Kcal/mol which is established for a good inhibitor. CONCLUSION: The molecular docking study for mice Survivin and Piperine shows good inhibitory interaction effect and can, therefore, be considered as a molecule against Survivin enhanced tumor condition including NB.