title: 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.
authors.affiliation: Department of Chemistry, Quaid-i-Azam University, Islamabad-45320, Pakistan.
authors.forename: Obaid-Ur-Rahman
authors.initials: OU
authors.lastname: Abid
authors.affiliation: Department of Chemistry, Quaid-i-Azam University, Islamabad-45320, Pakistan.
authors.forename: Tariq Mahmood
authors.initials: TM
authors.lastname: Babar
authors.affiliation: Department of Chemistry, Quaid-i-Azam University, Islamabad-45320, Pakistan.
authors.forename: Farukh Iftakhar
authors.initials: FI
authors.lastname: Ali
authors.affiliation: Department of Chemistry, Quaid-i-Azam University, Islamabad-45320, Pakistan.
authors.forename: Shahzad
authors.initials: S
authors.lastname: Ahmed
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: Abdul
authors.initials: A
authors.lastname: Wadood
authors.affiliation: Department of Chemistry, Quaid-i-Azam University, Islamabad-45320, Pakistan.
authors.forename: Nasim Hasan
authors.initials: NH
authors.lastname: Rama
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: Reaz
authors.initials: R
authors.lastname: Uddin
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.lastname: Zaheer-Ul-Haq
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: Ajmal
authors.initials: A
authors.lastname: Khan
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: M Iqbal
authors.initials: MI
authors.lastname: Choudhary
keywords: Urease inhibitors; binding free energy calculations; computational docking; high-throughput screening; in vitro screening