期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 55, 期 10, 页码 2079-2084出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.5b00500
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资金
- Australian Research Council [DP130100629, CE140100011]
- National Health and Medical Research Council [1084083, 1047759, 1027369]
- Qld Government
- National Health and Medical Research Council of Australia [1084083] Funding Source: NHMRC
Virtual screening of a drug database identified Carvedilol, Loratadine, Nefazodone and Astemizole as PAR2 antagonists, after ligand docking and molecular dynamics simulations using a PAR2 homology model and a putative binding mode of a known PAR2 ligand. The drugs demonstrated competitive binding and antagonism of calcium mobilization and ERK1/2 phosphorylation in CHO-hPAR2 transfected cells, while inhibiting IL-6 secretion in PAR2 expressing MDA-MB-231 breast cancer cells. This research highlights opportunities for GPCR hit-finding from FDA-approved drugs.
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