Carbonic Anhydrase Inhibitors:  Clash with Ala65 as a Means for Designing Inhibitors with Low Affinity for the Ubiquitous Isozyme II, Exemplified by the Crystal Structure of the Topiramate Sulfamide Analogue†

2006 ◽  
Vol 49 (24) ◽  
pp. 7024-7031 ◽  
Author(s):  
Jean-Yves Winum ◽  
Claudia Temperini ◽  
Khaled El Cheikh ◽  
Alessio Innocenti ◽  
Daniela Vullo ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Inhibitors

scholarly journals Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Pavel Mader ◽  
Adam Pecina ◽  
Petr Cígler ◽  
Martin Lepšík ◽  
Václav Šícha ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Carbonic Anhydrase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Structure Modeling ◽  
Carbonic Anhydrases ◽  
Carbonic Anhydrase Inhibitors ◽  
Insight Into

Carborane-based compounds are promising lead structures for development of inhibitors of carbonic anhydrases (CAs). Here, we report structural and computational analysis applicable to structure-based design of carborane compounds with selectivity toward the cancer-specific CAIX isoenzyme. We determined the crystal structure of CAII in complex with 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane at 1.0 Å resolution and used this structure to model the 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane interactions with CAIX. A virtual glycine scan revealed the contributions of individual residues to the energy of binding of 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane to CAII and CAIX, respectively.

Synthesis and Biological Evaluation of New 4-Thiazolidinone Derivatives as Carbonic Anhydrase Inhibitors

2017 ◽  
Vol 14 (2) ◽  
pp. 80-85 ◽  
Author(s):  
Hayriye Genc ◽  
Busra Ceken ◽  
Cigdem Bilen ◽  
Zubeyde Sackes ◽  
Nahit Gencer ◽  
...  
Keyword(s):  
Carbonic Anhydrase ◽  
Biological Evaluation ◽  
Carbonic Anhydrase Inhibitors ◽  
Synthesis And Biological Evaluation
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