| Attention is increasing for virtual based docking and screening. This is due to the role they play in drug discovery and target validation. The use of these programs took root decades ago with the discovery of bioinformatics. Today the branch known as structural bioinformatics relates to the analysis of three dimensional macromolecules such as DNA, RNA and proteins. Predictions of molecular behavior are made from calculations pertaining to molecular folding, evolution and binding interaction to reveal structural and functional relationships. The value of structural bioinformatics rests in its ability to find novel targets and drugs in silico, thus saving considerable resources. There is no field that stands to benefit more from this than cancer research. This study sought to find a novel inhibitor for CDK2 by way of its allosteric site. This was done by probing the allosteric site with an NIH diversity set. The screening was done with the software programs, Autodock VINA, and GEMDOCK. Together the two programs provided comparable results that revealed several potential inhibitors for CDK2. Specificity for CDK2 was achieved through a process of elimination that selected molecules with high energy bonds in CDK2 but eliminated these same high energy molecules if they bound tightly to other protein kinases. It was an exhaustive search but the results suggest that not only is a unique inhibitor for CDK2 on the horizon, its discovery can be hurried along with the help of virtual docking programs. |
