Identification of hub genes in common cancers of women in India and targeting for the search of anticancer agent from Punica granatum phytoconstituent using interaction network analysis and virtual screening

Abstract

Cancer is one of the most dreadful diseases across the globe, with the advancement in this field a great advent has been achieved in treating cancer by various therapies like chemotherapy, radiation therapy, hormone therapy, gene therapy, and many more but also the most serious concern associated with the available treatments are the toxicities or the side effects linked to them, apart from this the treatment of many malignancies are still not available, because of these such issues, tremendous research is still going on in the whole world to find a better and more potent treatment option for cancer. Cancer develops due to the synergistic effects of both genetic and epigenetic factors. The mutations that change the normal functioning of the genes are responsible for cancer. Various genes are associated with cancers; many genes are commonly found to be mutated in diverse cancer types. In the present work, the genetic co-relation among the top five common cancers in Indian women has tried to be established, after that the identification of the hub gene was carried out with the use of CytoHubba module of Cytoscape. The hub gene product signaling pathway was then targeted for molecular docking with phytoconstituents of Punica granatum while the stability of the docked protein and ligand complex was validated through Molecular Dynamics Simulation.

Communicated by Ramaswamy H. Sarma

Keywords:

• Genetic co-relation
• hub gene
• molecular docking
• molecular dynamics simulation
• PPI network
• Punica granatum
• Venn diagram

Acknowledgements

The research work was carried out in the laboratory of the Chemistry, Department of Applied Sciences, Indian Institute of Information Technology Allahabad, Prayagraj-India. The Molecular Dynamic simulation results reported in this work were performed on the Central Computing Facility of IIITA, Prayagraj.

Disclosure statement

No potential conflict of interest was reported by the authors.