Journal
ACS MEDICINAL CHEMISTRY LETTERS
Volume 1, Issue 4, Pages 145-149Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ml100068u
Keywords
Urease inhibitors; high-throughput screening; in vitro screening; computational docking; binding free energy calculations
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Funding
- HEC, Islamabad, Pakistan [20-946/RD/07/607]
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Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.
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