Literature DB >> 22956130

Virtual ligand screening combined with NMR to identify Dvl PDZ domain inhibitors targeting the Wnt signaling.

Jufang Shan1, Jie J Zheng.   

Abstract

Virtual ligand screening is a powerful technique to identify potential hits of targets and to increase hit rates. Here, we describe how we used this technique combined with NMR (15)N HSQC experiments to obtain small molecules that bind to the PDZ domain of Dvl targeting the Wnt signaling pathway.

Entities:  

Mesh:

Substances:

Year:  2012        PMID: 22956130      PMCID: PMC3964848          DOI: 10.1007/978-1-62703-008-3_2

Source DB:  PubMed          Journal:  Methods Mol Biol        ISSN: 1064-3745


  30 in total

1.  Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.

Authors:  Holger Gohlke; Christina Kiel; David A Case
Journal:  J Mol Biol       Date:  2003-07-18       Impact factor: 5.469

2.  Development and testing of a general amber force field.

Authors:  Junmei Wang; Romain M Wolf; James W Caldwell; Peter A Kollman; David A Case
Journal:  J Comput Chem       Date:  2004-07-15       Impact factor: 3.376

3.  Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.

Authors:  Richard A Friesner; Jay L Banks; Robert B Murphy; Thomas A Halgren; Jasna J Klicic; Daniel T Mainz; Matthew P Repasky; Eric H Knoll; Mee Shelley; Jason K Perry; David E Shaw; Perry Francis; Peter S Shenkin
Journal:  J Med Chem       Date:  2004-03-25       Impact factor: 7.446

4.  ZINC--a free database of commercially available compounds for virtual screening.

Authors:  John J Irwin; Brian K Shoichet
Journal:  J Chem Inf Model       Date:  2005 Jan-Feb       Impact factor: 4.956

5.  LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters.

Authors:  Gerhard Wolber; Thierry Langer
Journal:  J Chem Inf Model       Date:  2005 Jan-Feb       Impact factor: 4.956

6.  NMRPipe: a multidimensional spectral processing system based on UNIX pipes.

Authors:  F Delaglio; S Grzesiek; G W Vuister; G Zhu; J Pfeifer; A Bax
Journal:  J Biomol NMR       Date:  1995-11       Impact factor: 2.835

7.  Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.

Authors:  J Wang; P Morin; W Wang; P A Kollman
Journal:  J Am Chem Soc       Date:  2001-06-06       Impact factor: 15.419

8.  Interaction between the internal motif KTXXXI of Idax and mDvl PDZ domain.

Authors:  Timothy B C London; Ho-Jin Lee; Youming Shao; Jie Zheng
Journal:  Biochem Biophys Res Commun       Date:  2004-09-10       Impact factor: 3.575

9.  Discovery and characterization of a small molecule inhibitor of the PDZ domain of dishevelled.

Authors:  David Grandy; Jufang Shan; Xinxin Zhang; Sujata Rao; Shailaja Akunuru; Hongyan Li; Yanhui Zhang; Ivan Alpatov; Xin A Zhang; Richard A Lang; De-Li Shi; Jie J Zheng
Journal:  J Biol Chem       Date:  2009-04-21       Impact factor: 5.157

10.  PDZ7 of glutamate receptor interacting protein binds to its target via a novel hydrophobic surface area.

Authors:  Wei Feng; Jing-Song Fan; Ming Jiang; Ya-Wei Shi; Mingjie Zhang
Journal:  J Biol Chem       Date:  2002-08-23       Impact factor: 5.157

View more
  2 in total

Review 1.  Wnt Drug Discovery: Weaving Through the Screens, Patents and Clinical Trials.

Authors:  Benjamin Lu; Brooke A Green; Jacqueline M Farr; Flávia C M Lopes; Terence J Van Raay
Journal:  Cancers (Basel)       Date:  2016-09-01       Impact factor: 6.639

2.  Structure-based Discovery of Novel Small Molecule Wnt Signaling Inhibitors by Targeting the Cysteine-rich Domain of Frizzled.

Authors:  Ho-Jin Lee; Ju Bao; Ami Miller; Chi Zhang; Jibo Wu; Yiressy C Baday; Cristina Guibao; Lin Li; Dianqing Wu; Jie J Zheng
Journal:  J Biol Chem       Date:  2015-10-26       Impact factor: 5.157

  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.