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Identification of novel urease inhibitors by high-throughput virtual and in vitro screening.

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, which can serve as starting points for structural optimization.

SUBMITTER: Abid OU

PROVIDER: S-EPMC4007798 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

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Identification of novel urease inhibitors by high-throughput virtual and in vitro screening.

Abid Obaid-Ur-Rahman OU Babar Tariq Mahmood TM Ali Farukh Iftakhar FI Ahmed Shahzad S Wadood Abdul A Rama Nasim Hasan NH Uddin Reaz R Zaheer-Ul-Haq Khan Ajmal A Choudhary M Iqbal MI

ACS medicinal chemistry letters 20100510 4

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 ...[more]

PMID: 24900188

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