Rational design of novel TLR4 ligands by in silico screening and their functional and structural characterization in vitro
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F18%3A50014379" target="_blank" >RIV/62690094:18470/18:50014379 - isvavai.cz</a>
Alternative codes found
RIV/00179906:_____/18:10373715 RIV/61988987:17110/17:A2001RU3
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0223523417311054" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0223523417311054</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.ejmech.2017.12.074" target="_blank" >10.1016/j.ejmech.2017.12.074</a>
Alternative languages
Result language
angličtina
Original language name
Rational design of novel TLR4 ligands by in silico screening and their functional and structural characterization in vitro
Original language description
The purpose of this study was to identify new small molecules that possess activity on human toll-like receptor 4 associated with the myeloid differentiation protein 2 (hTLR4/MD2). Following current rational drug design principles, we firstly performed a ligand and structure based virtual screening of more than 130 000 compounds to discover until now unknown class of hTLR4/MD2 modulators that could be used as novel type of immunologic adjuvants. The core of the in silico study was molecular docking of flexible ligands in a partially flexible hTLR4/MD2 receptor model using a peta-flops-scale supercomputer. The most promising substances resulting from this study, related to anthracene-succimide hybrids, were synthesized and tested. The best prepared candidate exhibited 80% of Monophosphoryl Lipid A in vitro agonistic activity in cell lines expressing hTLR4/MD2. (C) 2018 Elsevier Masson SAS. All rights reserved.
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
30107 - Medicinal chemistry
Result continuities
Project
<a href="/en/project/GA15-11776S" target="_blank" >GA15-11776S: Rational design of novel immunomodulators - potential vaccine adjuvans - based on TLR4 ligands</a><br>
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
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
ISSN
0223-5234
e-ISSN
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Volume of the periodical
146
Issue of the periodical within the volume
February
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
38-46
UT code for WoS article
000427310700003
EID of the result in the Scopus database
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