Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer’s disease
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00484458" target="_blank" >RIV/61388955:_____/18:00484458 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/07391102.2017.1404931" target="_blank" >http://dx.doi.org/10.1080/07391102.2017.1404931</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/07391102.2017.1404931" target="_blank" >10.1080/07391102.2017.1404931</a>
Alternative languages
Result language
angličtina
Original language name
Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer’s disease
Original language description
Alzheimer’s disease (AD) is one of the most significant neurodegenerative disorders and its symptoms mostly appear innaged people. Catechol-o-methyltransferase (COMT) is one of the known target enzymes responsible for AD. With thenuse of 23 known inhibitors of COMT, a query has been generated and validated by screening against the database ofn1500 decoys to obtain the GH score and enrichment value. The crucial features of the known inhibitors were evaluatednby the online ZINC Pharmer to identify new leads from a ZINC database. Five hundred hits were retrieved from ZINCnPharmer and by ADMET (absorption, distribution, metabolism, excretion, and toxicity) filtering by using FAF-Drug-3nand 36 molecules were considered for molecular docking. From the COMT inhibitors, opicapone, fenoldopam, and quercetinnwere selected, while ZINC63625100_413 ZINC39411941_412, ZINC63234426_254, ZINC63637968_451, andnZINC64019452_303 were chosen for the molecular dynamics simulation analysis having high binding affinity and structuralnrecognition. This study identified the potential COMT inhibitors through pharmacophore-based inhibitor screeningnleading to a more complete understanding of molecular-level interactions.
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
2018
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 Biomolecular Structure & Dynamics
ISSN
0739-1102
e-ISSN
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Volume of the periodical
36
Issue of the periodical within the volume
15
Country of publishing house
US - UNITED STATES
Number of pages
20
Pages from-to
3938-3957
UT code for WoS article
000455813900006
EID of the result in the Scopus database
2-s2.0-85039160483