Mapping of anti-inflammatory phytochemicals on cancer drug target network using systems biology approach

In the field of cancer biology, the drug and their targets holds a role of paramount importance. Biological network helps in the evaluation and validation of cancer drugs and their targets. It is usually created to simplify the studies. In the present study we have created a protein-ligand interaction network where ligands and proteins are anti-inflammatory phytochemicals and cancer inducing drug targets respectively. The objective of the study was to identify the highest interacting cancer druggable target protein in the protein-ligand network and an appropriate anti-inflammatory phytochemicals against it. In order to procure the cancer inducing drug targets, we found anti-inflammatory drugs using literature survey. In total, 49 anti-inflammatory drugs were identified as the most critical. Drugbank was used to obtain the targets of all the anti inflammatory drugs collected. 35 protein targets were identified. Cancer inducing property of these targets was evaluated using Human Cancer Protein Interaction Network (HCPIN) database. 16 proteins were found to be cancer inducing proteins. We obtained structures of 11 proteins from Protein Data Bank (PDB) in the form that can be easily docked using ligands in Quantum3.3.0. These 11 proteins served as cancer inducing target proteins for our study. The anti-inflammatory phytochemicals were collected from a wide range of publishers and databases. The survey resulted in 157 anti-inflammatory phytochemicals. All these phytochemicals were subjected to multi receptor docking using Quantum3.3.0 docking software where cancer inducing drug targets served as receptors. The most suitable drug-like compounds were mapped along with the drug targets using VisANT. The protein found to take part in most inter-network interactions was Beta- Catennin 1. The phytochemicals that had the best interactions with Beta- Catennnin 1 were Chicoric acid and Digoxin. Still further investigation with respect to pharmacological and phytochemical profile of these plant derived compounds needs to be carried out to concrete evidence of their drug like behavior against Beta- Catennnin 1 induced cancer.