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Structure-based discovery of a specific TLR1–TLR2 small molecule agonist from the ZINC drug library database.
- Source :
-
Chemical Communications . 10/18/2018, Vol. 54 Issue 81, p11411-11414. 4p. - Publication Year :
- 2018
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13597345
- Volume :
- 54
- Issue :
- 81
- Database :
- Academic Search Index
- Journal :
- Chemical Communications
- Publication Type :
- Academic Journal
- Accession number :
- 132247909
- Full Text :
- https://doi.org/10.1039/c8cc06618c