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Computer-Aided Identification of Kinase-Targeted Small Molecules for Cancer: A Review on AKT Protein

Erika Primavera1, Deborah Palazzotti1, Maria Letizia Barreca1

  • 1Department of Pharmaceutical Sciences, "Department of Excellence 2018-2022", University of Perugia, 06123 Perugia, Italy.

Pharmaceuticals (Basel, Switzerland)
|July 29, 2023
PubMed

Insights

Computer-aided drug design identified AKT inhibitors for cancer treatment. This review summarizes validated small molecules and suggests future research directions for AKT inhibition therapies.

Area of Science:

  • Biochemistry
  • Pharmacology
  • Oncology

Background:

  • The PI3K/AKT/mTOR pathway is crucial in cell signaling.
  • Hyperactivated AKT is linked to cancer development and chemotherapy resistance.

Purpose of the Study:

  • To provide a comprehensive overview of AKT inhibitors.
  • To highlight computer-assisted drug design (CADD) methodologies for identifying AKT inhibitors.
  • To discuss validated small molecules with anticancer activity.

Main Methods:

  • Virtual screening (docking-based and pharmacophore-based)
  • Machine learning approaches
  • Quantitative structure-activity relationships (QSAR)

Main Results:

  • Identification of various AKT inhibitors using CADD.
  • Validation of small molecules demonstrating anticancer activity.
  • Summary of successful computational strategies for drug discovery.

Conclusions:

  • CADD methodologies are effective in discovering AKT inhibitors.
  • Validated AKT inhibitors show promise for cancer treatment.
  • Future research should explore novel CADD approaches for AKT-targeted therapies.
Keywords:
AKTQSARcancercomputer-aided drug discoverydockingkinase inhibitorsmachine learningpharmacophorevirtual screening

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