Literature DB >> 24900188

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

Obaid-Ur-Rahman Abid1, Tariq Mahmood Babar1, Farukh Iftakhar Ali1, Shahzad Ahmed1, Abdul Wadood2, Nasim Hasan Rama1, Reaz Uddin2, Ajmal Khan2, M Iqbal Choudhary2.   

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.

Entities:  

Keywords:  Urease inhibitors; binding free energy calculations; computational docking; high-throughput screening; in vitro screening

Year:  2010        PMID： 24900188      PMCID： PMC4007798          DOI： 10.1021/ml100068u

Source DB:  PubMed          Journal:  ACS Med Chem Lett        ISSN： 1948-5875            Impact factor:   4.345


  12 in total

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Journal:  Microbes Infect       Date:  2000-04       Impact factor: 2.700

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Journal:  J Am Chem Soc       Date:  1975-07-09       Impact factor: 15.419

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Authors:  F Musiani; E Arnofi; R Casadio; S Ciurli
Journal:  J Biol Inorg Chem       Date:  2001-03       Impact factor: 3.358

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Journal:  Microbiol Rev       Date:  1989-03

Review 5.  Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases.

Authors:  Guillermina Estiu; Dimas Suárez; Kenneth M Merz
Journal:  J Comput Chem       Date:  2006-09       Impact factor: 3.376

6.  Allium sativum and Allium ursinum: Part 2 pharmacology and medicinal application.

Authors:  H D Reuter
Journal:  Phytomedicine       Date:  1995-07       Impact factor: 5.340

7.  Jack bean urease (EC 3.5.1.5). I. A simple dry ashing procedure for the microdetermination of trace metals in proteins. The nickel content of urease.

Authors:  N E Dixon; R L Blakeley; B Zerner
Journal:  Can J Biochem       Date:  1980-06

8.  Alpha-hydroxyketones as inhibitors of urease.

Authors:  Toru Tanaka; Masami Kawase; Satoru Tani
Journal:  Bioorg Med Chem       Date:  2004-01-15       Impact factor: 3.641

9.  Kinetics of novel competitive inhibitors of urease enzymes by a focused library of oxadiazoles/thiadiazoles and triazoles.

Authors:  Zareen Amtul; Maimoona Rasheed; Mohammad Iqbal Choudhary; Rosanna Supino; Khalid M Khan; Supino Rosanna
Journal:  Biochem Biophys Res Commun       Date:  2004-07-02       Impact factor: 3.575

Review 10.  Molecular biology of microbial ureases.

Authors:  H L Mobley; M D Island; R P Hausinger
Journal:  Microbiol Rev       Date:  1995-09
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  9 in total

1.  Structure-based design, synthesis and biological evaluation of β-glucuronidase inhibitors.

Authors:  Khalid M Khan; Nida Ambreen; Muhammad Taha; Sobia A Halim; Shagufta Naureen; Saima Rasheed; Shahnaz Perveen; Sajjad Ali; Mohammad Iqbal Choudhary
Journal:  J Comput Aided Mol Des       Date:  2014-04-27       Impact factor: 3.686

2.  Structure Activity Related, Mechanistic, and Modeling Studies of Gallotannins containing a Glucitol-Core and α-Glucosidase.

Authors:  Hang Ma; Ling Wang; Daniel B Niesen; Ang Cai; Bongsup P Cho; Wen Tan; Qiong Gu; Jun Xu; Navindra P Seeram
Journal:  RSC Adv       Date:  2015-12-14       Impact factor: 3.361

3.  Identification of novel Interleukin-2 inhibitors through computational approaches.

Authors:  Sobia Ahsan Halim; Omer Mohamed Abdalla; M Ahmed Mesaik; Abdul Wadood; Zaheer ul-Haq; Maria Kontoyianni
Journal:  Mol Divers       Date:  2013-03-14       Impact factor: 2.943

4.  Synthesis, urease inhibition, antioxidant, antibacterial, and molecular docking studies of 1,3,4-oxadiazole derivatives.

Authors:  Muhammad Hanif; Khurram Shoaib; Muhammad Saleem; Nasim Hasan Rama; Sumera Zaib; Jamshed Iqbal
Journal:  ISRN Pharmacol       Date:  2012-08-13

Review 5.  A review on the development of urease inhibitors as antimicrobial agents against pathogenic bacteria.

Authors:  Yuri F Rego; Marcelo P Queiroz; Tiago O Brito; Priscila G Carvalho; Vagner T de Queiroz; Ângelo de Fátima; Fernando Macedo
Journal:  J Adv Res       Date:  2018-05-04       Impact factor: 10.479

6.  New Triazinoindole Bearing Benzimidazole/Benzoxazole Hybrids Analogs as Potent Inhibitors of Urease: Synthesis, In Vitro Analysis and Molecular Docking Studies.

Authors:  Sundas Mumtaz; Shahid Iqbal; Mazloom Shah; Rafaqat Hussain; Fazal Rahim; Wajid Rehman; Shoaib Khan; Obaid-Ur-Rahman Abid; Liaqat Rasheed; Ayed A Dera; Hanan A Al-Ghulikah; Sana Kehili; Eslam B Elkaeed; Hamad Alrbyawi; Mohammed Issa Alahmdi
Journal:  Molecules       Date:  2022-10-04       Impact factor: 4.927

7.  Phytochemical analysis and Enzyme Inhibition Assay of Aerva javanica for Ulcer.

Authors:  Abdul Wajid Khan; Saleem Jan; Shaista Parveen; Rahmat Ali Khan; Asma Saeed; Abdul Jabbar Tanveer; Anwar Ali Shad
Journal:  Chem Cent J       Date:  2012-07-31       Impact factor: 4.215

8.  Design of new and potent diethyl thiobarbiturates as urease inhibitors: a computational approach.

Authors:  Abdul Wadood; Muhammad Riaz; Amir Ul Mulk; Momin Khan; Sobia Ahsan Haleem; Sulaiman Shams; Sahib Gul; Ayaz Ahmed; Muhammad Qasim; Farman Ali; Zaheer Ul-Haq
Journal:  Bioinformation       Date:  2014-05-20

9.  Acetylcholinesterase immobilization and characterization, and comparison of the activity of the porous silicon-immobilized enzyme with its free counterpart.

Authors:  Muhammad Saleem; Muhammad Rafiq; Sung-Yum Seo; Ki Hwan Lee
Journal:  Biosci Rep       Date:  2016-02-02       Impact factor: 3.840
  9 in total

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