Literature DB >> 19249205

Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).

Whitney Beysselance Moro1, Zhengrong Yang, Tasha A Kane, Christie G Brouillette, Wayne J Brouillette.   

Abstract

Virtual screening was employed to identify new drug-like inhibitors of NAD synthetase (NADs) as antibacterial agents. Four databases of commercially available compounds were docked against three subsites of the NADs active site using FlexX in conjunction with CScore. Over 200 commercial compounds were purchased and evaluated in enzyme inhibition and antibacterial assays. 18 compounds inhibited NADs at or below 100 microM (7.6% hit rate), and two were selected for future SAR studies.

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Year:  2009        PMID： 19249205      PMCID： PMC2666046          DOI： 10.1016/j.bmcl.2009.02.034

Source DB:  PubMed          Journal:  Bioorg Med Chem Lett        ISSN： 0960-894X            Impact factor:   2.823


  32 in total

1.  Docking of hydrophobic ligands with interaction-based matching algorithms.

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Authors:  Brian K Shoichet; Susan L McGovern; Binqing Wei; John J Irwin
Journal:  Curr Opin Chem Biol       Date:  2002-08       Impact factor: 8.822

4.  Comparative study of several algorithms for flexible ligand docking.

Authors:  Badry D Bursulaya; Maxim Totrov; Ruben Abagyan; Charles L Brooks
Journal:  J Comput Aided Mol Des       Date:  2003-11       Impact factor: 3.686

Review 5.  The search for antimicrobial agents effective against bacteria resistant to multiple antibiotics.

Authors:  I Chopra; J Hodgson; B Metcalf; G Poste
Journal:  Antimicrob Agents Chemother       Date:  1997-03       Impact factor: 5.191

Review 6.  The amidotransferases.

Authors:  H Zalkin
Journal:  Adv Enzymol Relat Areas Mol Biol       Date:  1993

7.  Tethered dimers as NAD synthetase inhibitors with antibacterial activity.

Authors:  Sadanandan E Velu; Walter A Cristofoli; Gabriel J Garcia; Christie G Brouillette; Milton C Pierson; Chi-Hao Luan; Lawrence J DeLucas; Wayne J Brouillette
Journal:  J Med Chem       Date:  2003-07-17       Impact factor: 7.446

8.  The outB gene of Bacillus subtilis codes for NAD synthetase.

Authors:  C Nessi; A M Albertini; M L Speranza; A Galizzi
Journal:  J Biol Chem       Date:  1995-03-17       Impact factor: 5.157

9.  Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening.

Authors:  Paul D Lyne; Peter W Kenny; David A Cosgrove; Chun Deng; Sonya Zabludoff; John J Wendoloski; Susan Ashwell
Journal:  J Med Chem       Date:  2004-04-08       Impact factor: 7.446

10.  NH3-dependent NAD+ synthetase from Bacillus subtilis at 1 A resolution.

Authors:  Jindrich Symersky; Yancho Devedjiev; Karen Moore; Christie Brouillette; Larry DeLucas
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2002-06-20
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  13 in total

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Journal:  J Biol Chem       Date:  2010-10-06       Impact factor: 5.157

Review 2.  Adenylating enzymes in Mycobacterium tuberculosis as drug targets.

Authors:  Benjamin P Duckworth; Kathryn M Nelson; Courtney C Aldrich
Journal:  Curr Top Med Chem       Date:  2012       Impact factor: 3.295

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Authors:  Xu Wang; Yong-Mo Ahn; Adam G Lentscher; Julia S Lister; Robert C Brothers; Malea M Kneen; Barbara Gerratana; Helena I Boshoff; Cynthia S Dowd
Journal:  Bioorg Med Chem Lett       Date:  2017-08-08       Impact factor: 2.823

4.  Using free energy of binding calculations to improve the accuracy of virtual screening predictions.

Authors:  Robert D Malmstrom; Stanley J Watowich
Journal:  J Chem Inf Model       Date:  2011-07-11       Impact factor: 4.956

5.  Ligand binding to a remote site thermodynamically corrects the F508del mutation in the human cystic fibrosis transmembrane conductance regulator.

Authors:  Chi Wang; Andrei A Aleksandrov; Zhengrong Yang; Farhad Forouhar; Elizabeth A Proctor; Pradeep Kota; Jianli An; Anna Kaplan; Netaly Khazanov; Grégory Boël; Brent R Stockwell; Hanoch Senderowitz; Nikolay V Dokholyan; John R Riordan; Christie G Brouillette; John F Hunt
Journal:  J Biol Chem       Date:  2018-06-14       Impact factor: 5.157

6.  Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction.

Authors:  Sidhartha Chaudhury; Mohamed Diwan M Abdulhameed; Narender Singh; Gregory J Tawa; Patrik M D'haeseleer; Adam T Zemla; Ali Navid; Carol E Zhou; Matthew C Franklin; Jonah Cheung; Michael J Rudolph; James Love; John F Graf; David A Rozak; Jennifer L Dankmeyer; Kei Amemiya; Simon Daefler; Anders Wallqvist
Journal:  PLoS One       Date:  2013-05-21       Impact factor: 3.240

7.  Targeting NAD biosynthesis in bacterial pathogens: Structure-based development of inhibitors of nicotinate mononucleotide adenylyltransferase NadD.

Authors:  Leonardo Sorci; Yongping Pan; Yvonne Eyobo; Irina Rodionova; Nian Huang; Oleg Kurnasov; Shijun Zhong; Alexander D MacKerell; Hong Zhang; Andrei L Osterman
Journal:  Chem Biol       Date:  2009-08-28

8.  Quinolinate salvage and insights for targeting NAD biosynthesis in group A streptococci.

Authors:  Leonardo Sorci; Ian K Blaby; Irina A Rodionova; Jessica De Ingeniis; Sergey Tkachenko; Valérie de Crécy-Lagard; Andrei L Osterman
Journal:  J Bacteriol       Date:  2012-11-30       Impact factor: 3.490

9.  SAR studies for a new class of antibacterial NAD biosynthesis inhibitors.

Authors:  Whitney Beysselance Moro; Zhengrong Yang; Tasha A Kane; Qingxian Zhou; Steve Harville; Christie G Brouillette; Wayne J Brouillette
Journal:  J Comb Chem       Date:  2009 Jul-Aug

10.  Novel Antimycobacterial Compounds Suppress NAD Biogenesis by Targeting a Unique Pocket of NaMN Adenylyltransferase.

Authors:  Andrei L Osterman; Irina Rodionova; Xiaoqing Li; Eduard Sergienko; Chen-Ting Ma; Antonino Catanzaro; Mark E Pettigrove; Robert W Reed; Rashmi Gupta; Kyle H Rohde; Konstantin V Korotkov; Leonardo Sorci
Journal:  ACS Chem Biol       Date:  2019-04-17       Impact factor: 5.100
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