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Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAIICAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations
Joint Authors
Mader, Pavel
Pecina, Adam
Cígler, Petr
Lepšík, Martin
Šícha, Václav
Hobza, Pavel
Grüner, Bohumír
Fanfrlík, Jindřich
Brynda, Jiří
Řezáčová, Pavlína
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-09-18
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Mader, Pavel& Pecina, Adam& Cígler, Petr& Lepšík, Martin& Šícha, Václav& Hobza, Pavel…[et al.]. 2014. Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAIICAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations. BioMed Research International،Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-1016266
Modern Language Association (MLA)
Mader, Pavel…[et al.]. Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAIICAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations. BioMed Research International No. 2014 (2014), pp.1-9.
https://search.emarefa.net/detail/BIM-1016266
American Medical Association (AMA)
Mader, Pavel& Pecina, Adam& Cígler, Petr& Lepšík, Martin& Šícha, Václav& Hobza, Pavel…[et al.]. Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAIICAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-1016266
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1016266