Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening

TM Obaid-ur-Rahman Abid, FIA Babar…

Index: Abid, Obaid-Ur-Rahman; Babar, Tariq Mahmood; Ali, Farukh Iftakhar; Ahmed, Shahzad; Wadood, Abdul; Rama, Nasim Hasan; Uddin, Reaz; Zaheer-Ul-Haq; Khan, Ajmal; Choudhary, M. Iqbal ACS Medicinal Chemistry Letters, 2010 , vol. 1, # 4 p. 145 - 149

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Abstract

ABSTRACT 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, ...