In-Silico Studies of MIF, MIEN 1, NAA40, RALB, and PTGES Proteins Involved in Colorectal Cancer

Colorectal cancer is the second leading cause of cancer-related deaths, emerging as one of the major causes of morbidity and mortality worldwide. Our study intends to focus on 5 proteins; MIF, MIEN 1, NAA40, RALB, and PTGES that have been experimentally proven to play a key role in the progression of colorectal cancer. The selected proteins and their template sequences along with structures were retrieved from NCBI, UniProt, BLAST, and RCSB PDB followed by alignment analysis in Clustal Omega. The models of the proteins were generated and validated using Swiss-Model, SAVES v6.0, and ProSA. The active site was predicted with the employment of CASTp. Docking of the protein with the selected ligands was performed using Vina in PyRx and the most suitable confirmation of the ligand was selected via splitting the ligand using AutoDock vina. Further details of protein-ligand interactions were visualized in BioVia Discovery Studio. In silico analysis revealed the topological features of various binding mechanisms of the drug with respective proteins, reflecting the possible interactions that can reduce the progression of CRCs acting as targeted agents for suppressing tumor growth. However, further experimental analysis including in vivo, in vitro, and clinical trials are required to validate the possible outcome and determine its success rate.