In silico study on interaction between human polo-like kinase 1 and cyanobacterial sheath pigment scytonemin by molecular docking approach

Abstract

Cancer is one of the major causes of death throughout the globe. It is expected that the number of new reports with cancer cases will reach twenty two million in the coming two decades. Africa, Central and South America and Asia will have more than 60 percent of the world’s new cancer reports and 70 percent of the world’s deaths from cancer will be contributed by these continents. Hence, drug discovery for treatment of cancer is the most worked area of this century. Polo-like kinase 1 (PLK-1) is highly expressed in human tumors and is important target of anti-cancerous drugs owing to its role in cell cycle events. It is crucial in maintenance of stability of genome and during different stages of mitosis. Scytonemin is a lipid-soluble and yellow-brown pigment exclusively synthesized by several cyanobacterial species in response to ultraviolet-A radiation. It functions as a photoprotective compound and can act as non-competitive and competitive inhibitor of PLK-1. Other kinases such as Myt1, cyclin-dependent kinase 1/cyclin B, checkpoint kinase 1 and protein kinase C are also inhibited by scytonemin. In the present study, molecular docking approach has been employed for positioning the inhibitor (dimethoxyscytonemin) into the active site of PLK-1 for determining the most probable binding mode. Based on the docking studies, the models which are developed could be utilized for understanding the structure-activity relationships of the scytonemins and for the prescreening and designing of novel inhibitors of PLK-1.