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Rational Design of a New Class of Toll-Like Receptor 4 (TLR4) Tryptamine Related Agonists by Means of the Structure- and Ligand-Based Virtual Screening for Vaccine Adjuvant Discovery
J. Honegr, R. Dolezal, D. Malinak, M. Benkova, O. Soukup, JSFD. Almeida, TCC. Franca, K. Kuca, R. Prymula,
Jazyk angličtina Země Švýcarsko
Typ dokumentu časopisecké články
NLK
Directory of Open Access Journals
od 1997
Free Medical Journals
od 1997
PubMed Central
od 2001
Europe PubMed Central
od 2001
ProQuest Central
od 1997-01-01
Open Access Digital Library
od 1997-01-01
Medline Complete (EBSCOhost)
od 2009-03-01
Health & Medicine (ProQuest)
od 1997-01-01
- MeSH
- adjuvancia imunologická chemie metabolismus farmakologie MeSH
- CHO buňky MeSH
- Cricetulus MeSH
- inhibiční koncentrace 50 MeSH
- interleukin-6 krev MeSH
- lidé MeSH
- ligandy MeSH
- počítačová simulace MeSH
- povrchová plasmonová rezonance MeSH
- rychlé screeningové testy metody MeSH
- simulace molekulární dynamiky MeSH
- simulace molekulového dockingu MeSH
- toll-like receptor 4 agonisté metabolismus MeSH
- tryptaminy chemie MeSH
- vakcíny MeSH
- vazebná místa MeSH
- vztahy mezi strukturou a aktivitou * MeSH
- zvířata MeSH
- Check Tag
- lidé MeSH
- zvířata MeSH
- Publikační typ
- časopisecké články MeSH
In order to identify novel lead structures for human toll-like receptor 4 (hTLR4) modulation virtual high throughput screening by a peta-flops-scale supercomputer has been performed. Based on the in silico studies, a series of 12 compounds related to tryptamine was rationally designed to retain suitable molecular geometry for interaction with the hTLR4 binding site as well as to satisfy general principles of drug-likeness. The proposed compounds were synthesized, and tested by in vitro and ex vivo experiments, which revealed that several of them are capable to stimulate hTLR4 in vitro up to 25% activity of Monophosphoryl lipid A. The specific affinity of the in vitro most potent substance was confirmed by surface plasmon resonance direct-binding experiments. Moreover, two compounds from the series show also significant ability to elicit production of interleukin 6.
Citace poskytuje Crossref.org
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- $a Honegr, Jan $7 xx0252803 $u Biomedical Research Centre, University Hospital Hradec Kralove, Sokolska 581, 50005 Hradec Kralove, Czech Republic. jan.honegr@gmail.com. Department of Forensic Medicine and Intensive Medicine, Faculty of Medicine, University of Ostrava, Syllabova 19, Ostrava 70300, Czech Republic. jan.honegr@gmail.com.
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- $a Rational Design of a New Class of Toll-Like Receptor 4 (TLR4) Tryptamine Related Agonists by Means of the Structure- and Ligand-Based Virtual Screening for Vaccine Adjuvant Discovery / $c J. Honegr, R. Dolezal, D. Malinak, M. Benkova, O. Soukup, JSFD. Almeida, TCC. Franca, K. Kuca, R. Prymula,
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- $a In order to identify novel lead structures for human toll-like receptor 4 (hTLR4) modulation virtual high throughput screening by a peta-flops-scale supercomputer has been performed. Based on the in silico studies, a series of 12 compounds related to tryptamine was rationally designed to retain suitable molecular geometry for interaction with the hTLR4 binding site as well as to satisfy general principles of drug-likeness. The proposed compounds were synthesized, and tested by in vitro and ex vivo experiments, which revealed that several of them are capable to stimulate hTLR4 in vitro up to 25% activity of Monophosphoryl lipid A. The specific affinity of the in vitro most potent substance was confirmed by surface plasmon resonance direct-binding experiments. Moreover, two compounds from the series show also significant ability to elicit production of interleukin 6.
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- $a Dolezal, Rafael $u Biomedical Research Centre, University Hospital Hradec Kralove, Sokolska 581, 50005 Hradec Kralove, Czech Republic. rafael.dolezal@fnhk.cz. Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralove, Czech Republic. rafael.dolezal@fnhk.cz. Center for Basic and Applied Research, Faculty of Informatics and Management, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralove, Czech Republic. rafael.dolezal@fnhk.cz.
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- $a Malinak, David $u Biomedical Research Centre, University Hospital Hradec Kralove, Sokolska 581, 50005 Hradec Kralove, Czech Republic. david.malinak@gmail.com. Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralove, Czech Republic. david.malinak@gmail.com.
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- $a Almeida, Joyce S F D de $u Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil. joycesfdalmeida@gmail.com.
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- $a Franca, Tanos C C $u Center for Basic and Applied Research, Faculty of Informatics and Management, University of Hradec Kralove, Rokitanskeho 62, 50003 Hradec Kralove, Czech Republic. tanosfranca@gmail.com. Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Praca General Tiburcio 80, Rio de Janeiro 22290-270, Brazil. tanosfranca@gmail.com.
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- $a Kuca, Kamil $u Biomedical Research Centre, University Hospital Hradec Kralove, Sokolska 581, 50005 Hradec Kralove, Czech Republic. kamil.kuca@fnhk.cz. Department of Forensic Medicine and Intensive Medicine, Faculty of Medicine, University of Ostrava, Syllabova 19, Ostrava 70300, Czech Republic. kamil.kuca@fnhk.cz.
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