4.5 Article

Virtual Screening of Small Drug-Like Compounds Stimulating the Enzymatic Activity of Kallikrein-Related Peptidase3 (KLK3)

期刊

CHEMMEDCHEM
卷 11, 期 18, 页码 2043-2049

出版社

WILEY-V C H VERLAG GMBH
DOI: 10.1002/cmdc.201600181

关键词

angiogenesis; cancer; kallikrein; molecular modeling; virtual screening

资金

  1. Finnish Pharmaceutical Society
  2. Magnus Ehrnrooth Foundation
  3. Finnish Concordia Foundation
  4. Finnish Pharmacists' Society
  5. Kuopio University Foundation
  6. Finnish Cancer Foundation
  7. Academy of Finland
  8. Sigrid Juselius Foundation
  9. Finska Lakaresallskapet
  10. Biomedicum Helsinki Foundation
  11. Faculty of Medicine, University of Helsinki
  12. Doctoral School of the University of Eastern Finland
  13. Doctoral Program in Drug Research

向作者/读者索取更多资源

Kallikrein-related peptidase3 (KLK3) is a prostatic serine protease shown to possess antiangiogenic properties which are exerted via its proteolytic activity. The antiangiogenic effect indicates that KLK3 may slow down the growth of prostate cancer; this makes it an interesting target for new therapies for prostate cancer. In this work, new drug-like compounds were discovered that stimulate the proteolytic activity of KLK3. The compounds were identified using 2D similarity search and 3D pharmacophore-based virtual screening, and their ability to stimulate KLK3 was verified by enzymatic activity assays. The effect of the molecules alone was modest, but in synergy with a cyclic peptide the most potent molecule was found to stimulate KLK3 activity significantly: up to 351% of the activity of KLK3. This demonstrates that small drug-like compounds can be beneficial tools in studying the antiangiogenic properties of KLK3.

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