Molecular docking study on anticancer activity of phycocyanobilin

Phycocyanobilin (PCB) has been well known as a blue tetrapyrrole chromophore of C-phycocyanin with proven anticancer activity [1]; however, its mode of action has not been clearly defined. In the current study, PCB was docked with different receptor proteins that regulate cell proliferation and apoptosis including cyclin-dependent protein kinase 2 (CDK-2), CDK-6, DNA topoisomerases I (topo I) and topo II using autodock 4.2 simulation software. The docking results showed that PCB demonstrated better binding energies to CDK-2 and DNA topo I than the known CDK-2 and DNA topo I inhibitors (-11.26 and -11.90 kcal/mol, respectively). Further in silico analysis showed key hydrogen bonds and hydrophobic interactions between PCB and targets. Docking results of PCB and CDK-2 revealed forming three H-bonds with residues Gln 85, Leu 83 and Lys 83 at a distance of 3.07, 2.63 and 3.12 Å, respectively. On the other hand, PCB formed two key H-bonds with active site of DNA topo I with residues Arg 364 and Lys 751 at a distance of 2.75 and 2.67 Å, respectively. Combination of our computational results with in vitro experimental data can be help us to achieve better understanding of anticancer mechanism of PCB in a short time.

کلیدواژه ها:

Docking study ، Anticancer ، Phycocyanobilin