Pharmaco-informatics: Modeling of human CDCP2 homolog structure and its docking study with flavopiridol analog

In order to search promising Cell Division Control Protein 2 (CDCP2) homolog inhibitors, homology modeling and docking techniques were applied. Since there is no reported CDCP2 crystal structural data, three dimensional structure of CDCP2 was constructed based on the crystal structure of cell division protein kinase 2 (PDB: 1H1R). Its 3-D structure was evaluated and validated using PROCHECK comprising 90.5% amino acid residues in favored region of Ramachandran plot. The predicted structure was of good quality as overall quality factor was 84.429 and 94.30% residues having 3D-1D score > 0.2. Further predicted structure of CDCP2 was refined and flexible docking was performed. Results indicate that among fifteen flavopiridol analogs, CID 5329721 was found as best interacting with CDCP2 having lowest dope score of -10.18. Further the generation of different derivatives can be made by the modification in the moieties of CID 5329721. These derivatives can be used to develop effective drugs against cancer.