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Structural Bioinformatics Approach of Cyclin-Dependent Kinases 1 and 3 Complexed with Inhibitors

Lucas A Saraiva1, Marcia P Veloso2, I Camps3

  • 1Faculty of Pharmaceutical Science, Rua Gabriel Monteiro da Silva, 700 Centro - Alfenas/MG Postal Code: 37130000, Brazil. tel: +553133322556. lucasandrade_22@yahoo.com.br.

Molecular Informatics
|July 29, 2016
PubMed

Insights

Cyclin-dependent kinases (CDKs) are crucial for cell cycles and are implicated in human tumors. This study modeled CDK1 and CDK3 structures to aid in designing novel anti-cancer drugs targeting these important cell cycle regulators.

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Pharmacology

Background:

  • Cyclin-dependent kinases (CDKs) regulate cell progression and RNA polymerase-II transcription.
  • Deregulation of CDK mechanisms, such as cyclin overexpression or loss of CDK inhibitors (CKIs), is observed in human tumors.
  • CDKs represent promising targets for developing new anti-cancer therapeutics.

Purpose of the Study:

  • To generate and compare molecular models of CDK1 and CDK3.
  • To investigate the binding sites of CDK1 and CDK3.
  • To explore the potential of these models in drug design.

Main Methods:

  • Homology modeling of CDK1 and CDK3 using CDK2 as a template, due to unavailability of their structures in the Protein Data Bank (PDB).
  • Molecular docking simulations were performed using 15 known CDK2 inhibitors.
  • Analysis of the structural features of CDK1 and CDK3 binding sites.

Main Results:

  • Successful creation of homology models for CDK1 and CDK3.
  • Understanding of the structural complexes formed between CDK1/CDK3 and inhibitors.
  • Identification of key structural features within the binding sites of CDK1 and CDK3.

Conclusions:

  • The generated molecular models provide insights into CDK1 and CDK3 structures.
  • Structural characterization of binding sites is crucial for rational drug design.
  • This research facilitates the discovery and optimization of novel anti-cancer drugs targeting CDKs.
Keywords:
CDK1CDK3Cyclin-dependent kinasesMolecular docking

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