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Anti-Cancer Agents in Medicinal Chemistry (Formerly Current Medicinal Chemistry - Anti-Cancer Agents)

Volume 8 Issue 6
ISSN: 1871-5206
eISSN: 1875-5992

 

   All Titles

  The Protein Kinase Inhibitor Balanol: Structure Activity Relationships and Structure-Based Computational Studies
  pp.638-645 (8) Authors: Vineet Pande, Maria J. Ramos, Federico Gago
 
 
      Abstract

Balanol, a fungal metabolite, is a potent ATP-competitive inhibitor of Protein Kinase C (PKC) and Protein Kinase A (PKA), important targets in oncology. Since its discovery in 1993, a number of studies have been performed in order to design selective and bioavailable balanol analogs. Several crystal structures of PKA in complex with balanol and a few analogs bound within the catalytic site have also been solved providing insight about the key interactions for binding. The PKA-balanol complex has also served as an interesting model system for structurebased ligand design and validation of a number of computational methodologies aimed at both understanding the physical basis for molecular recognition and addressing the important issue of protein flexibility in ligand binding. We provide an overview of the structure-activity relationships of balanol analogs and summarize the progress made in structural and computational studies involving balanol.

 
  Keywords: Balanol, structure activity relationships, kinases, computational chemistry, x-ray crystal structure, protein flexibility, adenosine triphosphate
  Affiliation: Departamento de Farmacologia,Universidad de Alcala, Alcala de Henares, 28871 Madrid, Spain.
 
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