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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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Targeting PKC-β II and PKB Connection: Design of Dual Inhibitors.

Kapil Jain1, Dara Ajay1, M Elizabeth Sobhia2

  • 1Centre for Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S Nagar - 160062, Punjab, India phone: +91-172-221468286-2025; fax: +91-172-2214692.

Molecular Informatics
|July 29, 2016
PubMed
Summary
This summary is machine-generated.

This study investigates how Protein Kinase C beta II (PKC-β II) inhibitors like enzastaurin bind to PKB and PKC-β II. Findings aid in designing new treatments for diabetic complications and cancer.

Keywords:
DockingDual inhibitorPharmacophore mappingProtein kinase B (PKB)Protein kinase C (PKC)Virtual screening

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Area of Science:

  • Molecular biology
  • Pharmacology
  • Computational chemistry

Background:

  • Protein Kinase C (PKC) signaling pathways are crucial in cellular functions.
  • PKC-β II is implicated in diabetic complications, angiogenesis, and cancer progression.
  • PKC-β II activates the PKB/Akt pathway, a target in cancer therapy.

Purpose of the Study:

  • To elucidate the binding modes of PKC-β II inhibitors (enzastaurin, ruboxistaurin) with PKB and PKC-β II active sites.
  • To identify pharmacophoric features for effective binding to both targets.
  • To discover novel therapeutic agents for diabetic complications and cancer.

Main Methods:

  • In-depth analysis of inhibitor binding modes.
  • Ligand-based approach for pharmacophore identification.
  • Virtual screening of identified pharmacophores.

Main Results:

  • Detailed understanding of enzastaurin and ruboxistaurin binding interactions.
  • Identification of key pharmacophoric features for PKC-β II and PKB inhibition.
  • Discovery of potential drug candidates through virtual screening.

Conclusions:

  • The study provides insights into the molecular basis of PKC-β II inhibition.
  • Identified pharmacophores can guide the design of novel inhibitors.
  • Potential for developing new treatments for cancer and diabetic complications.