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Identification of Novel Human 15-Lipoxygenase-2 (h15-LOX-2) Inhibitors Using a Virtual Screening Approach.

Lucas G Viviani1, Thais S Iijima1, Erika Piccirillo2

  • 1Department of Biochemistry, Institute of Chemistry, University of São Paulo, Av. Prof. Lineu Prestes 748, 05508-000 São Paulo, Brazil.

Journal of Medicinal Chemistry
|December 19, 2024
PubMed
Summary
This summary is machine-generated.

Researchers identified novel inhibitors for human 15-lipoxygenase-2 (h15-LOX-2), an enzyme linked to inflammation and atherosclerosis. This virtual screening approach yielded promising drug candidates for further development.

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Area of Science:

  • Biochemistry
  • Pharmacology
  • Medicinal Chemistry

Background:

  • Human 15-lipoxygenase-2 (h15-LOX-2) is crucial in synthesizing inflammatory lipid mediators.
  • h15-LOX-2 plays a role in atherosclerotic plaque development, presenting it as a potential drug target.

Purpose of the Study:

  • To identify novel inhibitors of human 15-lipoxygenase-2 (h15-LOX-2).
  • To explore the therapeutic potential of targeting h15-LOX-2 for inflammatory and cardiovascular diseases.

Main Methods:

  • Employed a virtual screening strategy combining shape-based matching, 2D structural dissimilarity, and docking.
  • Applied filters to a curated ZINC database of approximately 8 million compounds.
  • Experimentally validated virtual screening hits through biochemical assays.

Main Results:

  • Identified six micromolar-range h15-LOX-2 inhibitors from 13 tested compounds (46.2% hit rate).
  • Determined inhibition constants (K values) for two compounds, 10 and 13, with mixed-type inhibition mechanisms.
  • The identified inhibitors possess drug-like properties and novel chemical structures.

Conclusions:

  • The virtual screening approach successfully identified novel, drug-like inhibitors of h15-LOX-2.
  • These compounds represent promising leads for developing new therapeutics targeting h15-LOX-2-related diseases.
  • Further investigation into these inhibitors could lead to advancements in treating atherosclerosis and inflammatory conditions.