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From natural products to drugs for epimutation computer-aided drug design

Naveed A Chikan1, V Bhavaniprasad, K Anbarasu

  • 1School of Bioscience and Technology, VIT University, Vellore, Tamil Nadu, India.

Applied Biochemistry and Biotechnology
|March 14, 2013
PubMed

Insights

This study identifies potential natural compounds to inhibit DNA methyltransferase 1 (DNMT1), an enzyme crucial for cancer-promoting epimutations. These compounds show promise for developing new cancer therapies targeting aberrant DNA methylation.

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Oncology

Background:

  • Epimutations, such as ectopic methylation in tumor suppressor genes, silence genes and promote cancer.
  • DNA methyltransferase 1 (DNMT1) maintains methylation patterns, making it a target for cancer treatment.

Purpose of the Study:

  • To develop novel non-nucleoside DNMT1 inhibitors using its crystal structure.
  • To identify potential lead compounds for treating epimutations.

Main Methods:

  • Virtual screening (VS) of 48,531 natural products against the DNMT1 catalytic site.
  • Absorption, distribution, metabolism, elimination/toxicology (ADMET) analysis.
  • Molecular docking studies.

Main Results:

  • A subset of lead-like natural products was generated through VS.
  • Three compounds formed hydrogen bonds with DNMT1's catalytic site (Cys 1226).

Conclusions:

  • This study presents the first use of the DNMT1 crystal structure for inhibitor development.
  • Identified natural compounds represent potential therapeutic leads for epimutation-driven cancers.

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