Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 54, Issue 15, Pages 5607-5611Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm200644r
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Funding
- NNSF [20721003]
- CAS [KSCX2-YW-R-168, KSCX2-YW-R-208]
- Shanghai ST Foundation [09540703900]
- National Science & Technology Major Project [2009ZX09301-001, 2009ZX09102-056]
- MOST [2010DFB73280]
- State Key Laboratory of Drug Research [SIMM1106KF-05]
- Natural Science Foundation of Shanghai [11ZR1408700]
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For proof-of-concept of halogen bonding in drug design, a series of halogenated compounds were designed based on a lead structure as new inhibitors of phosphodiesterase type S. Bioassay results revealed a good correlation between the measured bioactivity and the calculated halogen bond energy. Our X-ray crystal structures verified the existence of the predicted halogen bonds, demonstrating that the halogen bond is an applicable tool in drug design and should be routinely considered in lead optimization.
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