Abstract—Cyclin-dependent kinases (CDKs) are regulatory protein kinases which involved in cell cycle control. Many CDK inhibitors have been studied for anticancer potential. Here we conducteda docking studyof 4-(pyrazol-4-yl)-pyrimidine derivatives as CDK1/2 and CDK4/6 inhibitors. Selectivity is an important aspect regarding the anticancer effect. In this computational research, we analyzed the interactionof 4-(pyrazol-4-yl)-pyrimidine derivatives with their receptors, CDK4/6 and CDK2. We compared the docking result of the parent compound, the most selective, and the least selective compound. Docking of the three compounds wasperformed using software Arguslab CDK 4.0.1 to assess the interaction withthereceptors.Three docking parameters were analyzed; Gibbs free energy(ΔG), atoms and residue of receptor involved in hydrogen bonding, and the bonding length. All three compounds had value of ΔG <0, indicated that the interaction between the ligand and receptor was spontaneous. However, none of these parameters and descriptors values could explain the selectivity order of the three compounds.
Index Terms—Anticancer, CDK inhibitor, computational chemistry, docking, pyrazolo pyrimidine derivatives.
Akrimah is with the Pharmacy Department, Sriwijaya University, South Sumatra, Indonesia (e-mail: akrimah@gmail.com).
Hadi Tjahyono and Amir Musadad are with the School of Pharmacy, Bandung Institute of Technology, West Java, Indonesia.
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Cite: Akrimah, Daryono Hadi Tjahyono, and Amir Musadad, "Docking of Potent Anticancer Agents; 4-(Pyrazol-4yl)-Pyrimidine Derivatives as Selective Cyclin-Dependent Kinase 4/6 Inhibitors," International Journal of Chemical Engineering and Applications vol. 4, no. 6, pp. 419-422, 2013.
