Molecular docking investigation of vipirinin for colon cancer-related molecular target

Cancer is affected by a diversity of pathways, which includes di↵erent types of enzymes. Among them, Cyclindependent kinase-۲ (CDK۲) enzyme is one of the most common enzymes that are involved in the cancer development. Therefore, CDK۲ can be an attractive drug target for the treatment of cancer such as colon cancer. In present study, vipirinin and doxorubicin (reference drug) were retrieved from PubChem server as ۳D structures in SDF files. Crystal structure of CDK۲ was obtained from Protein Data Bank (PDB) database (PDB ID: ۲A۴L). Then, these compounds were investigated by molecular docking studies, in terms of free energy binding against the CDK۲. The docking results revealed that vipirinin exhibited better binding interaction to CDK۲ than the known doxorubicin inhibitor and bind strongly with some of the amino acid residues in the active site of CDK۲ and thus could act as potential inhibitory compound against CDK۲ protein and require laboratory and experimental investigation

کلیدواژه ها:

CDK۲ ، Molecular docking ، Vipirinin