Mimicking the transition state of reactions of glycoside hydrolases: Updating the conformational space of the oxocarbenium cation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00524686" target="_blank" >RIV/61388955:_____/20:00524686 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0309006" target="_blank" >http://hdl.handle.net/11104/0309006</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/07328303.2020.1766481" target="_blank" >10.1080/07328303.2020.1766481</a>
Alternative languages
Result language
angličtina
Original language name
Mimicking the transition state of reactions of glycoside hydrolases: Updating the conformational space of the oxocarbenium cation
Original language description
One strategy for developing glycoside hydrolase (GH) inhibitors is to mimic the conformation of the transition state (TS) along the hydrolysis reaction coordinate. We present a DFT-based model to understand the conformational space of the oxocarbenium cation as a TS in carbohydrate chemistry. Using Bolzano’s theorem, we have demonstrated the existence of a function that divides the puckering coordinate space. These results are compared with the available experimental crystal structures of GH-inhibitor complexes, and a contradictory case (GH92) was computationally studied. Our mathematical model opens a door to design more specific inhibitors and to decipher the catalytic pathways of controversial cases.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Carbohydrate Chemistry
ISSN
0732-8303
e-ISSN
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Volume of the periodical
39
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
175-188
UT code for WoS article
000542868600001
EID of the result in the Scopus database
2-s2.0-85086871190