期刊
JOURNAL OF MEDICINAL CHEMISTRY
卷 56, 期 21, 页码 8377-8388出版社
AMER CHEMICAL SOC
DOI: 10.1021/jm400813y
关键词
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资金
- National Development Agency [NTP TECH_08_A1/2-2008-0106]
- European Union
- European Social Fund [TAMOP 4.2.1./B-09/KMR-2010-0003]
- European Regional Development Fund [GOP-1.1.1-08/1-2009-0021]
- European Community [208319]
- European Research Council (ERC) [208319] Funding Source: European Research Council (ERC)
We recently introduced Drug Profile Matching (DPM), a novel affinity fingerprinting-based in silico drug repositioning approach. DPM is able to quantitatively predict the complete effect profiles of compounds via probability scores. In the present work, in order to investigate the predictive power of DPM, three effect categories, namely, angiotensin-converting enzyme inhibitor, cyclooxygenase inhibitor, and dopamine agent, were selected and predictions were verified by literature analysis as well as experimentally. A total of 72% of the newly predicted and tested dopaminergic compounds were confirmed by tests on D1 and D2 expressing cell cultures. 33% and 23% of the ACE and COX inhibitory predictions were confirmed by in vitro tests, respectively. Dose-dependent inhibition curves were measured for seven drugs, and their inhibitory constants (K-i) were determined. Our study overall demonstrates that DPM is an effective approach to reveal novel drug-target pairs that may result in repositioning these drugs.
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