Literature DB >> 16982192

Arylsulfonamides: a study of the relationship between activity and conformational preferences for a series of factor Xa inhibitors.

Stefan Senger1, Máire A Convery, Chuen Chan, Nigel S Watson.   

Abstract

Torsional scans of sulfonamide S-C bonds in small model systems of a series of arylsulfonamide factor Xa inhibitors were performed in order to investigate if conformational effects can help to rationalise the observed SAR. Computational results were in good agreement with the experimental data indicating that the sulfonamide conformation plays an important role in determining the activity in this particular series of factor Xa inhibitors.

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Year:  2006        PMID： 16982192     DOI： 10.1016/j.bmcl.2006.08.092

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


  8 in total

1.  Role of the active-site solvent in the thermodynamics of factor Xa ligand binding.

Authors:  Robert Abel; Tom Young; Ramy Farid; Bruce J Berne; Richard A Friesner
Journal:  J Am Chem Soc       Date:  2008-02-12       Impact factor: 15.419

2.  Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation.

Authors:  Dmitry Lupyan; Yuriy A Abramov; Woody Sherman
Journal:  J Comput Aided Mol Des       Date:  2012-10-06       Impact factor: 3.686

3.  CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.

Authors:  Heather A Carlson; Richard D Smith; Kelly L Damm-Ganamet; Jeanne A Stuckey; Aqeel Ahmed; Maire A Convery; Donald O Somers; Michael Kranz; Patricia A Elkins; Guanglei Cui; Catherine E Peishoff; Millard H Lambert; James B Dunbar
Journal:  J Chem Inf Model       Date:  2016-05-17       Impact factor: 4.956

4.  Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach.

Authors:  E Prabhu Raman; Wenbo Yu; Sirish K Lakkaraju; Alexander D MacKerell
Journal:  J Chem Inf Model       Date:  2013-11-25       Impact factor: 4.956

5.  CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.

Authors:  Richard D Smith; James B Dunbar; Peter Man-Un Ung; Emilio X Esposito; Chao-Yie Yang; Shaomeng Wang; Heather A Carlson
Journal:  J Chem Inf Model       Date:  2011-08-29       Impact factor: 4.956

6.  Application of Molecular Modeling to Development of New Factor Xa Inhibitors.

Authors:  Vladimir B Sulimov; Irina V Gribkova; Maria P Kochugaeva; Ekaterina V Katkova; Alexey V Sulimov; Danil C Kutov; Khidmet S Shikhaliev; Svetlana M Medvedeva; Michael Yu Krysin; Elena I Sinauridze; Fazoil I Ataullakhanov
Journal:  Biomed Res Int       Date:  2015-09-21       Impact factor: 3.411

7.  Saccharin sulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.

Authors:  Vaida Morkūnaitė; Lina Baranauskienė; Asta Zubrienė; Visvaldas Kairys; Jekaterina Ivanova; Pēteris Trapencieris; Daumantas Matulis
Journal:  Biomed Res Int       Date:  2014-09-03       Impact factor: 3.411

8.  The effect of the intramolecular C-H⋯O interactions on the conformational preferences of bis-arylsulfones - 5-HT6 receptor antagonists and beyond.

Authors:  Justyna Kalinowska-Tłuścik; Jakub Staroń; Anna Krawczuk; Stefan Mordalski; Dawid Warszycki; Grzegorz Satała; Adam S Hogendorf; Andrzej J Bojarski
Journal:  RSC Adv       Date:  2018-05-22       Impact factor: 4.036
  8 in total

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