Interaction analysis of CDK۱ with Erlotinibas an anticancer agent

Background: Increasing the generation of CDK۱ protein or beingactive constantly by binding to kinases, caused uncontrolledgrowth and proliferation at the elementary level of cancer. Erlotinibas a tyrosine kinase inhibitor can influence epidermalgrowth factor receptors. In this study, considering the importanceof CDK۱ inhibition in cancer control, we investigated themode of interaction of CDK۱ with Erlotinib.Materials and Methods: The structure of Erlotinib was drawnand was optimized in terms of energy by HyperChem softwarewith RMS gradient of ۰.۱ kcal/Å mol and Maximum Cycle of۷۸۰. The structure of CDK۱ with PDB ID: ۶GU۷ and x-ray diffraction۲.۷۵ Å was extracted from the PDB database. We usedAutoDock Vina to study the binding affinity of the Erlotinibagainst the active site of CDK۱. Finally, the Ligand-Protein filewas analyzed by Discovery software.Results: Our results showed, Erlotinib binds to the CDK۱by amino acids Glu۱۲ ,Glu۸۱, Val۱۸,Val ۶۴, Gly۱۱, Leu۱۳۵,Ala۳۱,Ala۱۴۵, Asp۱۴۶, and Phe۸۰ in the active site. The bindingenergy for this complex is -۷.۰ kcal/ mol. Therefore, it canbe considered as a potential CDK۱ inhibitor.Conclusion: For further analysis and data validation, it is betterto perform molecular dynamics, and in vitro studies.