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Issue 81, 2018
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Structure-based discovery of a specific TLR1–TLR2 small molecule agonist from the ZINC drug library database

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Abstract

We report herein the identification of urea structure-like small molecules by structure-based virtual screening of 10.5 million compounds. Based on a variety of HEK-Blue hTLRs reporter cell assay results, we validated a TLR1/2-specific small molecule agonist, ZINC666243 (SMU127), with EC50 of 0.55 ± 0.01 μM. SMU127 stimulates NF-κB activation and promotes TNFα secretion in human macrophages and mononuclear cells. Moreover, the in vivo assay indicated that SMU127 could inhibit the growth of breast cancer tumors in BABL/c mice. This work has shown for the first time that a small molecule TLR1/2 agonist can inhibit breast cancer in vivo.

Graphical abstract: Structure-based discovery of a specific TLR1–TLR2 small molecule agonist from the ZINC drug library database

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Publication details

The article was received on 14 Aug 2018, accepted on 17 Sep 2018 and first published on 18 Sep 2018


Article type: Communication
DOI: 10.1039/C8CC06618C
Citation: Chem. Commun., 2018,54, 11411-11414
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    Structure-based discovery of a specific TLR1–TLR2 small molecule agonist from the ZINC drug library database

    Z. Chen, X. Cen, J. Yang, X. Tang, K. Cui and K. Cheng, Chem. Commun., 2018, 54, 11411
    DOI: 10.1039/C8CC06618C

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