1. Academic Validation
  2. Discovery and computer aided potency optimization of a novel class of small molecule CXCR4 antagonists

Discovery and computer aided potency optimization of a novel class of small molecule CXCR4 antagonists

  • PLoS One. 2013 Oct 18;8(10):e78744. doi: 10.1371/journal.pone.0078744.
Victoria Vinader 1 Djevdet S Ahmet Mohaned S Ahmed Laurence H Patterson Kamyar Afarinkia
Affiliations

Affiliation

  • 1 Institute of Cancer Therapeutics, University of Bradford, Bradford, United Kingdom.
Abstract

Amongst the chemokine signalling axes involved in Cancer, chemokine CXCL12 acting on Chemokine Receptor CXCR4 is particularly significant since it orchestrates migration of Cancer cells in a tissue-specific metastatic process. High CXCR4 tumour expression is associated with poor prognosis of lung, brain, CNS, blood and breast cancers. We have identified a new class of small molecule CXCR4 antagonists based on the use of computational modelling studies in concert with experimental determination of in vitro activity against CXCL12-induced intracellular calcium mobilisation, proliferation and chemotaxis. Molecular modelling proved to be a useful tool in rationalising our observed potencies, as well as informing the direction of the synthetic efforts aimed at producing more potent compounds.

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Products
  • Cat. No.
    Product Name
    Description
    Target
    Research Area
  • HY-129094
    CXCR4拮抗剂