Literature DB >> 16392787

Anthrax lethal factor protease inhibitors: synthesis, SAR, and structure-based 3D QSAR studies.

Sherida L Johnson1, Dawoon Jung, Martino Forino, Ya Chen, Arnold Satterthwait, Dmitry V Rozanov, Alex Y Strongin, Maurizio Pellecchia.   

Abstract

We have recently identified a series of compounds that efficiently inhibit anthrax lethal factor (LF) metallo-protease. Here we present further structure-activity relationship and CoMFA (comparative molecular field analysis) studies on newly derived inhibitors. The obtained 3D QSAR model was subsequently compared with the X-ray structure of the complex between LF and a representative compound. Our studies form the basis for the rational design of additional compounds with improved activity and selectivity.

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Year:  2006        PMID： 16392787      PMCID： PMC3164827          DOI： 10.1021/jm050892j

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  22 in total

Review 1.  Anthrax pathogenesis and host response.

Authors:  P Hanna
Journal:  Curr Top Microbiol Immunol       Date:  1998       Impact factor: 4.291

2.  Development and validation of a genetic algorithm for flexible docking.

Authors:  G Jones; P Willett; R C Glen; A R Leach; R Taylor
Journal:  J Mol Biol       Date:  1997-04-04       Impact factor: 5.469

3.  Proteolytic inactivation of MAP-kinase-kinase by anthrax lethal factor.

Authors:  N S Duesbery; C P Webb; S H Leppla; V M Gordon; K R Klimpel; T D Copeland; N G Ahn; M K Oskarsson; K Fukasawa; K D Paull; G F Vande Woude
Journal:  Science       Date:  1998-05-01       Impact factor: 47.728

4.  Prediction of water and metal binding sites and their affinities by using the Fold-X force field.

Authors:  Joost W H Schymkowitz; Frederic Rousseau; Ivo C Martins; Jesper Ferkinghoff-Borg; Francois Stricher; Luis Serrano
Journal:  Proc Natl Acad Sci U S A       Date:  2005-07-08       Impact factor: 11.205

5.  Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity.

Authors:  G Klebe; U Abraham; T Mietzner
Journal:  J Med Chem       Date:  1994-11-25       Impact factor: 7.446

6.  Human capillary morphogenesis protein 2 functions as an anthrax toxin receptor.

Authors:  Heather M Scobie; G Jonah A Rainey; Kenneth A Bradley; John A T Young
Journal:  Proc Natl Acad Sci U S A       Date:  2003-04-16       Impact factor: 11.205

Review 7.  Anthrax X-rayed: new opportunities for biodefence.

Authors:  Milton T Stubbs
Journal:  Trends Pharmacol Sci       Date:  2002-12       Impact factor: 14.819

8.  Anthrax lethal factor inhibition.

Authors:  W L Shoop; Y Xiong; J Wiltsie; A Woods; J Guo; J V Pivnichny; T Felcetto; B F Michael; A Bansal; R T Cummings; B R Cunningham; A M Friedlander; C M Douglas; S B Patel; D Wisniewski; G Scapin; S P Salowe; D M Zaller; K T Chapman; E M Scolnick; D M Schmatz; K Bartizal; M MacCoss; J D Hermes
Journal:  Proc Natl Acad Sci U S A       Date:  2005-05-23       Impact factor: 11.205

9.  CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: exploration of a binding mode at the active site.

Authors:  John K Buolamwini; Haregewein Assefa
Journal:  J Med Chem       Date:  2002-02-14       Impact factor: 7.446

10.  Anthrax toxin edema factor: a bacterial adenylate cyclase that increases cyclic AMP concentrations of eukaryotic cells.

Authors:  S H Leppla
Journal:  Proc Natl Acad Sci U S A       Date:  1982-05       Impact factor: 11.205
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  18 in total

1.  Identifying chelators for metalloprotein inhibitors using a fragment-based approach.

Authors:  Jennifer A Jacobsen; Jessica L Fullagar; Melissa T Miller; Seth M Cohen
Journal:  J Med Chem       Date:  2010-12-28       Impact factor: 7.446

2.  Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones.

Authors:  Patrice L Jackson; K R Scott; William M Southerland; Ya-Yin Fang
Journal:  Bioorg Med Chem       Date:  2008-11-13       Impact factor: 3.641

3.  Thioamide hydroxypyrothiones supersede amide hydroxypyrothiones in potency against anthrax lethal factor.

Authors:  Arpita Agrawal; César Augusto F de Oliveira; Yuhui Cheng; Jennifer A Jacobsen; J Andrew McCammon; Seth M Cohen
Journal:  J Med Chem       Date:  2009-02-26       Impact factor: 7.446

4.  Development of a novel class of B-Raf(V600E)-selective inhibitors through virtual screening and hierarchical hit optimization.

Authors:  Xiangqian Kong; Jie Qin; Zeng Li; Adina Vultur; Linjiang Tong; Enguang Feng; Geena Rajan; Shien Liu; Junyan Lu; Zhongjie Liang; Mingyue Zheng; Weiliang Zhu; Hualiang Jiang; Meenhard Herlyn; Hong Liu; Ronen Marmorstein; Cheng Luo
Journal:  Org Biomol Chem       Date:  2012-09-28       Impact factor: 3.876

5.  Chelator fragment libraries for targeting metalloproteinases.

Authors:  Arpita Agrawal; Sherida L Johnson; Jennifer A Jacobsen; Melissa T Miller; Li-Hsing Chen; Maurizio Pellecchia; Seth M Cohen
Journal:  ChemMedChem       Date:  2010-02-01       Impact factor: 3.466

6.  Highly predictive support vector machine (SVM) models for anthrax toxin lethal factor (LF) inhibitors.

Authors:  Xia Zhang; Elizabeth Ambrose Amin
Journal:  J Mol Graph Model       Date:  2015-11-17       Impact factor: 2.518

7.  3-Phenyl-2-thioxo-1,3-thia-zolidin-4-one.

Authors:  Feng-Xia Zhu; Jian-Feng Zhou; Gui-Xia Gong
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-09-24

8.  Small molecule inhibitors of anthrax lethal factor toxin.

Authors:  John D Williams; Atiyya R Khan; Steven C Cardinale; Michelle M Butler; Terry L Bowlin; Norton P Peet
Journal:  Bioorg Med Chem       Date:  2013-11-13       Impact factor: 3.641

9.  Structure-activity relationship studies of a novel series of anthrax lethal factor inhibitors.

Authors:  Sherida L Johnson; Li-Hsing Chen; Elisa Barile; Aras Emdadi; Mojgan Sabet; Hongbin Yuan; Jun Wei; Donald Guiney; Maurizio Pellecchia
Journal:  Bioorg Med Chem       Date:  2009-03-26       Impact factor: 3.641

10.  Identification of novel non-hydroxamate anthrax toxin lethal factor inhibitors by topomeric searching, docking and scoring, and in vitro screening.

Authors:  Ting-Lan Chiu; Jonathan Solberg; Satish Patil; Todd W Geders; Xia Zhang; Subhashree Rangarajan; Rawle Francis; Barry C Finzel; Michael A Walters; Derek J Hook; Elizabeth A Amin
Journal:  J Chem Inf Model       Date:  2009-12       Impact factor: 4.956
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