Cyclin-dependent kinases: Bridging their structure and function through computations

Marco De Vivo, Giovanni Bottegoni, Anna Berteotti, Maurizio Recanatini, Francesco Luigi Gervasio*, Andrea Cavalli

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

16 Citations (Scopus)


Cyclin-dependent kinases (CDKs) are one of the most promising target families for drug discovery for several diseases, such as cancer and neurodegenerative disorders. Over the years, structural insights on CDKs have demonstrated high protein plasticity, with several cases where two or more structures of the same protein adopt different conformations. This has generated a great deal of interest in understanding the relationship between CDK structure and function. Here, we highlight how computer simulations have recently contributed in characterizing some key rare and transient events in CDKs, such as the reaction transition state and activation loop movement. Although not yet fully defined, we can now portray the enzymatic mechanism and plasticity of CDKs at high spatial and temporal resolution. These theoretical studies bridge with experiments and highlight structural determinants that could help in designing specific CDK inhibitors.

Original languageEnglish
Pages (from-to)1551-1559
Number of pages9
JournalFuture Medicinal Chemistry
Issue number12
Publication statusPublished - 1 Sept 2011
Externally publishedYes

ASJC Scopus subject areas

  • Molecular Medicine
  • Pharmacology
  • Drug Discovery


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