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Author Grüner, Bohumír ♦ Fanfrlík, Jindřich ♦ Mader, Pavel ♦ Lepšík, Martin ♦ Brynda, Jiří ♦ Hobza, Pavel ♦ Řezáčová, Pavlína ♦ Pecina, Adam ♦ Cígler, Petr ♦ Šícha, Václav
Source Directory of Open Access Journals (DOAJ)
Content type Text
Publisher Hindawi Limited
File Format HTM / HTML
Date Created 2015-09-13
Copyright Year ©2014
Language English
Subject Domain (in LCC) R
Subject Keyword Medicine
Abstract 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.
ISSN 23146133
Age Range 18 to 22 years ♦ above 22 year
Educational Use Research
Education Level UG and PG ♦ Career/Technical Study
Learning Resource Type Article
Publisher Date 2014-01-01
e-ISSN 23146133
Journal BioMed Research International
Volume Number 2014


Source: Directory of Open Access Journals (DOAJ)