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  1. Article ; Online: How E-, L-, and P-Selectins Bind to sLe

    Sladek, Vladimir / Šmak, Pavel / Tvaroška, Igor

    Journal of chemical information and modeling

    2023  Volume 63, Issue 17, Page(s) 5604–5618

    Abstract: Selectins and their ability to interact with specific ligands are a cornerstone in cell communication. Over the last three decades, a considerable wealth of experimental and molecular modeling insights into their structure ... ...

    Abstract Selectins and their ability to interact with specific ligands are a cornerstone in cell communication. Over the last three decades, a considerable wealth of experimental and molecular modeling insights into their structure and
    MeSH term(s) P-Selectin/metabolism ; Sialyl Lewis X Antigen ; Ligands ; Cell Adhesion ; Selectins
    Chemical Substances P-Selectin ; Sialyl Lewis X Antigen ; Ligands ; Selectins
    Language English
    Publishing date 2023-07-24
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 190019-5
    ISSN 1549-960X ; 0095-2338
    ISSN (online) 1549-960X
    ISSN 0095-2338
    DOI 10.1021/acs.jcim.3c00704
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1230: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  2. Article ; Online: The catalytic reaction mechanism of tyrosylprotein sulfotransferase-1.

    Šmak, Pavel / Tvaroška, Igor / Koča, Jaroslav

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 41, Page(s) 23850–23860

    Abstract: Tyrosine sulfation alters the biological activity of many proteins involved in different physiological and pathophysiological conditions, such as non-specific immune reaction, response to inflammation and ischemia, targeting of leukocytes and stem cells, ...

    Abstract Tyrosine sulfation alters the biological activity of many proteins involved in different physiological and pathophysiological conditions, such as non-specific immune reaction, response to inflammation and ischemia, targeting of leukocytes and stem cells, or the formation of cancer metastases. Tyrosine sulfation is catalyzed by the enzymes tyrosylprotein sulfotransferases (TPST). In this study, we used QM/MM Car-Parrinello metadynamics simulations together with QM/MM potential energy calculations to investigate the catalytic mechanism of isoform TPST-1. The structural changes along the reaction coordinate are analyzed and discussed. Furthermore, both the methods supported the S
    MeSH term(s) Biocatalysis ; Catalytic Domain ; Humans ; Molecular Dynamics Simulation ; Quantum Theory ; Sulfotransferases/chemistry ; Thermodynamics
    Chemical Substances Sulfotransferases (EC 2.8.2.-) ; protein-tyrosine sulfotransferase (EC 2.8.2.20)
    Language English
    Publishing date 2021-10-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp03718h
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening study.

    Šmak, Pavel / Chandrabose, Selvaraj / Tvaroška, Igor / Koča, Jaroslav

    Glycobiology

    2021  Volume 31, Issue 8, Page(s) 975–987

    Abstract: Coronavirus disease 2019 (COVID-19) has spread rapidly throughout the globe. The spectrum of disease is broad but among hospitalized patients with COVID-19, respiratory failure from acute respiratory distress syndrome is the leading cause of mortality. ... ...

    Abstract Coronavirus disease 2019 (COVID-19) has spread rapidly throughout the globe. The spectrum of disease is broad but among hospitalized patients with COVID-19, respiratory failure from acute respiratory distress syndrome is the leading cause of mortality. There is an urgent need for an effective treatment. The current focus has been developing novel therapeutics, including antivirals, protease inhibitors, vaccines and targeting the overactive cytokine response with anti-cytokine therapy. The overproduction of early response proinflammatory cytokines results in what has been described as a "cytokine storm" is leading eventually to death when the cells fail to terminate the inflammatory response. Accumulating evidence shows that inflammatory cytokines induce selectin ligands that play a crucial role in the pathogenesis of inflammatory diseases by mediating leukocyte migration from the blood into the tissue. Thus, the selectins and selectin ligands represent a promising therapeutic target for the treatment of COVID-19. In this paper, potential pan-selectin inhibitors were identified employing a virtual screening using a docking procedure. For this purpose, the Asinex and ZINC databases of ligands, including approved drugs, biogenic compounds and glycomimetics, altogether 923,602 compounds, were screened against the P-, L- and E-selectin. At first, the experimentally confirmed inhibitors were docked into all three selectins' carbohydrate recognition domains to assess the suitability of the screening procedure. Finally, based on the evaluation of ligands binding, we propose 10 purchasable pan-selectin inhibitors to develop COVID-19 therapeutics.
    MeSH term(s) Antiviral Agents/chemistry ; Biomimetic Materials/chemistry ; Computer Simulation ; Databases, Chemical ; Drug Evaluation, Preclinical ; Humans ; SARS-CoV-2/chemistry ; SARS-CoV-2/metabolism ; Selectins/chemistry ; COVID-19 Drug Treatment
    Chemical Substances Antiviral Agents ; Selectins
    Language English
    Publishing date 2021-04-01
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1067689-2
    ISSN 1460-2423 ; 0959-6658
    ISSN (online) 1460-2423
    ISSN 0959-6658
    DOI 10.1093/glycob/cwab021
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 3150: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  4. Article ; Online: Trifluoromethylcinnamanilide Michael Acceptors for Treatment of Resistant Bacterial Infections.

    Strharsky, Tomas / Pindjakova, Dominika / Kos, Jiri / Vrablova, Lucia / Smak, Pavel / Michnova, Hana / Gonec, Tomas / Hosek, Jan / Oravec, Michal / Jendrzejewska, Izabela / Cizek, Alois / Jampilek, Josef

    International journal of molecular sciences

    2022  Volume 23, Issue 23

    Abstract: A series of thirty-two anilides of 3-(trifluoromethyl)cinnamic acid ( ... ...

    Abstract A series of thirty-two anilides of 3-(trifluoromethyl)cinnamic acid (series
    Language English
    Publishing date 2022-12-01
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms232315090
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Trifluoromethylcinnamanilide Michael Acceptors for Treatment of Resistant Bacterial Infections

    Tomas Strharsky / Dominika Pindjakova / Jiri Kos / Lucia Vrablova / Pavel Smak / Hana Michnova / Tomas Gonec / Jan Hosek / Michal Oravec / Izabela Jendrzejewska / Alois Cizek / Josef Jampilek

    International Journal of Molecular Sciences, Vol 23, Iss 15090, p

    2022  Volume 15090

    Abstract: A series of thirty-two anilides of 3-(trifluoromethyl)cinnamic acid (series 1 ) and 4-(trifluoromethyl)cinnamic acid (series 2 ) was prepared by microwave-assisted synthesis. All the compounds were tested against reference strains Staphylococcus aureus ... ...

    Abstract A series of thirty-two anilides of 3-(trifluoromethyl)cinnamic acid (series 1 ) and 4-(trifluoromethyl)cinnamic acid (series 2 ) was prepared by microwave-assisted synthesis. All the compounds were tested against reference strains Staphylococcus aureus ATCC 29213 and Enterococcus faecalis ATCC 29212 and resistant clinical isolates of methicillin-resistant S. aureus (MRSA) and vancomycin-resistant E. faecalis (VRE). All the compounds were evaluated in vitro against Mycobacterium smegmatis ATCC 700084 and M. marinum CAMP 5644. (2 E )-3-[3-(Trifluoromethyl)phenyl]- N -[4-(trifluoromethyl)phenyl]prop-2-enamide ( 1j ), (2 E )- N -(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide ( 1o ) and (2 E )- N -[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-phenyl]prop-2-enamide ( 2i ), (2 E )- N -[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-prop-2-enamide ( 2p ) showed antistaphylococcal (MICs/MBCs 0.15–5.57 µM) as well as anti-enterococcal (MICs/MBCs 2.34–44.5 µM) activity. The growth of M. marinum was strongly inhibited by compounds 1j and 2p in a MIC range from 0.29 to 2.34 µM, while all the agents of series 1 showed activity against M. smegnatis (MICs ranged from 9.36 to 51.7 µM). The performed docking study demonstrated the ability of the compounds to bind to the active site of the mycobacterial enzyme InhA. The compounds had a significant effect on the inhibition of bacterial respiration, as demonstrated by the MTT assay. The compounds showed not only bacteriostatic activity but also bactericidal activity. Preliminary in vitro cytotoxicity screening was assessed using the human monocytic leukemia cell line THP-1 and, except for compound 2p , all effective agents did show insignificant cytotoxic effect. Compound 2p is an interesting anti-invasive agent with dual (cytotoxic and antibacterial) activity, while compounds 1j and 1o are the most interesting purely antibacterial compounds within the prepared molecules.
    Keywords cinnamamides ; Michael acceptors ; antimicrobial activity ; cytotoxicity ; lipophilicity ; structure–activity relationships ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2022-12-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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