Literature DB >> 19301319

Fragment-based identification of Hsp90 inhibitors.

John J Barker1, Oliver Barker, Roberto Boggio, Viddhata Chauhan, Robert K Y Cheng, Vincent Corden, Stephen M Courtney, Neil Edwards, Virginie M Falque, Fulvia Fusar, Mihaly Gardiner, Estelle M N Hamelin, Thomas Hesterkamp, Osamu Ichihara, Richard S Jones, Owen Mather, Ciro Mercurio, Saverio Minucci, Christian A G N Montalbetti, Annett Müller, Deepti Patel, Banu G Phillips, Mario Varasi, Mark Whittaker, Dirk Winkler, Christopher J Yarnold.   

Abstract

Heat shock protein 90 (Hsp90) plays a key role in stress response and protection of the cell against the effects of mutation. Herein we report the identification of an Hsp90 inhibitor identified by fragment screening using a high-concentration biochemical assay, as well as its optimisation by in silico searching coupled with a structure-based drug design (SBDD) approach.

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Year:  2009        PMID： 19301319     DOI： 10.1002/cmdc.200900011

Source DB:  PubMed          Journal:  ChemMedChem        ISSN： 1860-7179            Impact factor:   3.466


  6 in total

1.  Advances in the discovery and development of heat-shock protein 90 inhibitors for cancer treatment.

Authors:  Hardik J Patel; Shanu Modi; Gabriela Chiosis; Tony Taldone
Journal:  Expert Opin Drug Discov       Date:  2011-05       Impact factor: 6.098

2.  Fragment-based and structure-guided discovery and optimization of Rho kinase inhibitors.

Authors:  Rongshi Li; Mathew P Martin; Yan Liu; Binglin Wang; Ronil A Patel; Jin-Yi Zhu; Nan Sun; Roberta Pireddu; Nicholas J Lawrence; Jiannong Li; Eric B Haura; Shen-Shu Sung; Wayne C Guida; Ernst Schonbrunn; Said M Sebti
Journal:  J Med Chem       Date:  2012-02-15       Impact factor: 7.446

3.  The multiple roles of computational chemistry in fragment-based drug design.

Authors:  Richard Law; Oliver Barker; John J Barker; Thomas Hesterkamp; Robert Godemann; Ole Andersen; Tara Fryatt; Steve Courtney; Dave Hallett; Mark Whittaker
Journal:  J Comput Aided Mol Des       Date:  2009-06-17       Impact factor: 3.686

4.  Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.

Authors:  Edithe Selwa; Virginie Y Martiny; Bogdan I Iorga
Journal:  J Comput Aided Mol Des       Date:  2016-10-03       Impact factor: 3.686

5.  Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.

Authors:  Majda Misini Ignjatović; Octav Caldararu; Geng Dong; Camila Muñoz-Gutierrez; Francisco Adasme-Carreño; Ulf Ryde
Journal:  J Comput Aided Mol Des       Date:  2016-08-26       Impact factor: 3.686

6.  Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method.

Authors:  Alexander Heifetz; Inaki Morao; M Madan Babu; Tim James; Michelle W Y Southey; Dmitri G Fedorov; Matteo Aldeghi; Michael J Bodkin; Andrea Townsend-Nicholson
Journal:  J Chem Theory Comput       Date:  2020-03-09       Impact factor: 6.006
  6 in total

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