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Repressing Gene Transcription by Redirecting Cellular Machinery with Chemical Epigenetic Modifiers
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Computer-aided Drug Discovery of Epigenetic Modulators in Dual-target Therapy of Multifactorial Diseases

Slavica Oljacic1, Marija Popovic Nikolic1, Brankica Filipic2

  • 1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Vojvode Stepe 450, 11000 Belgrade, Serbia.

Current Topics in Medicinal Chemistry
|November 6, 2024
PubMed

Insights

Dual-target inhibitors offer new hope for treating cancer and neurodegeneration by simultaneously targeting genetic and epigenetic factors. Computer-Aided Drug Design aids in developing these novel therapies for complex diseases.

Area of Science:

  • Molecular Biology
  • Genetics
  • Neuroscience
  • Pharmacology

Background:

  • Common genetic and epigenetic factors (e.g., p53, HDAC, BDNF, ATM, CDK5, GSK3, miRNA) are implicated in both cancer and neurodegeneration.
  • Epigenetic aberrations contribute to complex pathophysiological changes in these diseases.
  • Simultaneous targeting of epigenetic and related pathways presents a promising therapeutic strategy.

Purpose of the Study:

  • To review novel therapeutic agents targeting molecular mechanisms in cancer and neurodegeneration.
  • To explore the potential of dual-target inhibitors for treating these multifactorial diseases.
  • To highlight the role of Computer-Aided Drug Design (CADD) in developing new epigenetic inhibitors.

Main Methods:

  • Review of existing literature on genetic, epigenetic, and molecular pathways in cancer and neurodegeneration.
  • Discussion of Computer-Aided Drug Design (CADD) approaches for developing dual-target inhibitors.
  • Analysis of anticancer mechanisms of epigenetic dual-target inhibitors.

Main Results:

  • Dual-target inhibitors can simultaneously address epigenetic and other related pathways.
  • CADD facilitates the design of novel chemotypes for epigenetic dual-target inhibitors.
  • Epigenetic dual-target inhibitors exhibit anticancer effects by altering metastatic and tumorigenic properties, influencing the tumor microenvironment, and regulating immune response.

Conclusions:

  • Dual-target inhibitors represent a promising avenue for developing effective and personalized treatments for cancer and neurodegeneration.
  • CADD is a valuable tool for accelerating the discovery of novel epigenetic dual-target inhibitors.
  • Further research into these agents can improve understanding and treatment of multifactorial diseases.
Keywords:
Computer-aided drug design (CADD)chemoinformatic.dual-target inhibitorsepigenetic inhibitorsmulti-factorial diseasesneurodegeneration

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