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Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations
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SYSNO ASEP 0440100 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations Author(s) Mader, Pavel (UMG-J)
Pecina, Adam (UOCHB-X) RID, ORCID
Cígler, Petr (UOCHB-X) RID, ORCID
Lepšík, Martin (UOCHB-X) RID, ORCID
Šícha, Václav (UACH-T) RID, ORCID, SAI
Hobza, Pavel (UOCHB-X) RID, ORCID
Grüner, Bohumír (UACH-T) RID, SAI, ORCID
Fanfrlík, Jindřich (UOCHB-X) RID, ORCID
Brynda, Jiří (UMG-J) RID
Řezáčová, Pavlína (UMG-J) RIDSource Title BioMed Research International. - : Hindawi - ISSN 2314-6133
Roč. 2014, Sept 18 (2014), 389869/1-389869/9Number of pages 9 s. Language eng - English Country US - United States Keywords Drug design ; Identification ; Accuracy Subject RIV EB - Genetics ; Molecular Biology R&D Projects TE01020028 GA TA ČR - Technology Agency of the Czech Republic (TA ČR) GBP208/12/G016 GA ČR - Czech Science Foundation (CSF) Institutional support UACH-T - RVO:61388980 ; UMG-J - RVO:68378050 ; UOCHB-X - RVO:61388963 UT WOS 000346708600001 DOI https://doi.org/10.1155/2014/389869 Annotation 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 angstrom resolution and used this structure to model the 1-methylenesulfamide-1,2-dicarba-closododecaborane 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. Workplace Institute of Molecular Genetics Contact Nikol Škňouřilová, nikol.sknourilova@img.cas.cz, Tel.: 241 063 217 Year of Publishing 2015
Number of the records: 1