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  1. AU="Hopper, Nicholas C"
  2. AU=Goetz Sarah C AU=Goetz Sarah C
  3. AU="Gennaro Gaudino"
  4. AU="Vignesh, Ramachandran"
  5. AU="Reza Goujani"
  6. AU=Lin Lin Lee Vanessa
  7. AU="Fu, W G"
  8. AU="Scheffel, Michael"
  9. AU="De Wit, L"
  10. AU="Royuela-Juncadella, Meritxell"
  11. AU="Friedman, Morton H"
  12. AU="Kok, Almar Al"
  13. AU="Reardon, D. J."
  14. AU=Snchez-Calvo Beatriz
  15. AU="Odent, M."
  16. AU="Lyu, Xiaojun"
  17. AU="Semkova, Jordanka"
  18. AU="Stancáková, Alena"
  19. AU="Gerhard P. Püschel"
  20. AU="Rubino, Carlotta"
  21. AU="Pérez-Oliveira, Sergio"
  22. AU="Bunzel, Eli W"
  23. AU="Doan, Andrew H"
  24. AU="Mittal, Vikas"
  25. AU="Nørredam, Marie"
  26. AU="Kamienkowski, Juan E."
  27. AU="Caceres, Silvia"
  28. AU="Wang, Rui-Juan"
  29. AU="Adriaans, Ingrid E"
  30. AU="Potenza, Duilio M"
  31. AU="Marcos-Pinto, Ricardo"
  32. AU="Rejali, Zulida"
  33. AU="Phelps, Robert"
  34. AU="Seeger, Kate"
  35. AU="Marieke Klein"
  36. AU="Gutierrez, Cristina"
  37. AU="Manjunath, Seema"
  38. AU="Soldán-Hidalgo, Jesús"
  39. AU="Felle, Sally"
  40. AU="Lisfeld, Jasmin"
  41. AU="Al-Otaibi, Maha J"
  42. AU="Chechetkin, Vladimir R."
  43. AU="Suresh Kumar Meena Kumari, Madhusoodhanan"
  44. AU="Gu, Zheng"
  45. AU=D'Angelo Maximiliano A.
  46. AU="Maddestra, Nicola"
  47. AU="Rimbu, Norel"
  48. AU="Crann, Sara"
  49. AU="Ottino-González, Jonatan"
  50. AU="Klok, Peter F"
  51. AU="Bárbara Ayala-Orozco"
  52. AU=Goudsmit Jaap AU=Goudsmit Jaap
  53. AU="Qian, Junbin"
  54. AU="Paola Pulido-Santacruz"

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  1. Artikel: Discovery of Drug-like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3

    Virdi, Rajdeep S. / Bavisotto, Robert V. / Hopper, Nicholas C. / Frick, David N.

    Abstract: The Mac1 domain of the multifunctional SARS-CoV-2 non-structural protein 3 (nsp3) is a potential COVID-19 drug target because it is suspected to enhance the ability of the virus to evade the human immune system The SARS-CoV-2 Mac1 domain binds ADP-ribose ...

    Abstract The Mac1 domain of the multifunctional SARS-CoV-2 non-structural protein 3 (nsp3) is a potential COVID-19 drug target because it is suspected to enhance the ability of the virus to evade the human immune system The SARS-CoV-2 Mac1 domain binds ADP-ribose and proteins harboring this important post-translational modification Small molecules that bind the Mac1 domain in place of ADP-ribose might therefore be useful as molecular probes or scaffolds for antiviral drug discovery Two high throughput screens were used here to identify such ligands in small libraries of drugs and drug-like compounds The first screen used differential scanning fluorimetry (DSF, aka the thermal shift or ThermoFluor assay) to examine the melting temperature of SARS-CoV-2 Mac1 domain in the presence of various compounds In the second screen, various high-resolution SARS-CoV-2 Mac1 structures were used with Autodock VINA to identify potential ligands Numerous hit compounds were either steroids (estradiol valerate & flunisolide), beta-lactams (cefaclor & cefatrizine), or benzimidazoles (telmisartan, rabeprazole, omeprazole, & esomeprazole) Isothermal titration calorimetry was used to confirm that rabeprazole, omeprazole, and compounds in other chemical classes, such as irinotecan, nifedipine, trifluoperazine, bind SARS-CoV-2 Mac1 with an affinity similar to ADP-ribose
    Schlagwörter covid19
    Verlag WHO
    Dokumenttyp Artikel
    Anmerkung WHO #Covidence: #665871
    Datenquelle COVID19

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  2. Artikel ; Online: Discovery of Drug-like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3

    Virdi, Rajdeep S / Bavisotto, Robert V / Hopper, Nicholas C / Frick, David

    bioRxiv

    Abstract: The Mac1 domain of the multifunctional SARS-CoV-2 non-structural protein 3 (nsp3) is a potential COVID-19 drug target because it is suspected to enhance the ability of the virus to evade the human immune system. The SARS-CoV-2 Mac1 domain binds ADP- ... ...

    Abstract The Mac1 domain of the multifunctional SARS-CoV-2 non-structural protein 3 (nsp3) is a potential COVID-19 drug target because it is suspected to enhance the ability of the virus to evade the human immune system. The SARS-CoV-2 Mac1 domain binds ADP-ribose and proteins harboring this important post-translational modification. Small molecules that bind the Mac1 domain in place of ADP-ribose might therefore be useful as molecular probes or scaffolds for antiviral drug discovery. Two high throughput screens were used here to identify such ligands in small libraries of drugs and drug-like compounds. The first screen used differential scanning fluorimetry (DSF, aka the thermal shift or ThermoFluor assay) to examine the melting temperature of SARS-CoV-2 Mac1 domain in the presence of various compounds. In the second screen, various high-resolution SARS-CoV-2 Mac1 structures were used with Autodock VINA to identify potential ligands. Numerous hit compounds were either steroids (estradiol valerate & flunisolide), beta-lactams (cefaclor & cefatrizine), or benzimidazoles (telmisartan, rabeprazole, omeprazole, & esomeprazole). Isothermal titration calorimetry was used to confirm that rabeprazole, omeprazole, and compounds in other chemical classes, such as irinotecan, nifedipine, trifluoperazine, bind SARS-CoV-2 Mac1 with an affinity similar to ADP-ribose.
    Schlagwörter covid19
    Sprache Englisch
    Erscheinungsdatum 2020-07-06
    Verlag Cold Spring Harbor Laboratory
    Dokumenttyp Artikel ; Online
    DOI 10.1101/2020.07.06.190413
    Datenquelle COVID19

    Volltext online

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  3. Artikel: Discovery of Drug-like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3.

    Virdi, Rajdeep S / Bavisotto, Robert V / Hopper, Nicholas C / Vuksanovic, Nemanja / Melkonian, Trevor R / Silvaggi, Nicholas R / Frick, David N

    bioRxiv : the preprint server for biology

    2020  

    Abstract: Small molecules that bind the SARS-CoV-2 non-structural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to coronavirus' ability to evade ... ...

    Abstract Small molecules that bind the SARS-CoV-2 non-structural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to coronavirus' ability to evade cellular detection. A high-throughput assay based on differential scanning fluorimetry (DSF) was therefore optimized and used to identify possible Mac1 ligands in small libraries of drugs and drug-like compounds. Numerous promising compounds included nucleotides, steroids, beta-lactams, and benzimidazoles. The main drawback to this approach was that a high percentage of compounds in some libraries were found to influence the observed Mac1 melting temperature. To prioritize DSF screening hits, the shapes of the observed melting curves and initial assay fluorescence were examined, and the results were compared with virtual screens performed using Autodock VINA. The molecular basis for alternate ligand binding was also examined by determining a structure of one of the hits, cyclic adenosine monophosphate, with atomic resolution.
    Schlagwörter covid19
    Sprache Englisch
    Erscheinungsdatum 2020-09-01
    Erscheinungsland United States
    Dokumenttyp Preprint
    DOI 10.1101/2020.07.06.190413
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  4. Artikel ; Online: Discovery of Drug-Like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3.

    Virdi, Rajdeep S / Bavisotto, Robert V / Hopper, Nicholas C / Vuksanovic, Nemanja / Melkonian, Trevor R / Silvaggi, Nicholas R / Frick, David N

    SLAS discovery : advancing life sciences R & D

    2020  Band 25, Heft 10, Seite(n) 1162–1170

    Abstract: Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to ... ...

    Abstract Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to evade cellular detection. A high-throughput assay based on differential scanning fluorimetry (DSF) was therefore optimized and used to identify possible Mac1 ligands in small libraries of drugs and drug-like compounds. Numerous promising compounds included nucleotides, steroids, β-lactams, and benzimidazoles. The main drawback to this approach was that a high percentage of compounds in some libraries were found to influence the observed Mac1 melting temperature. To prioritize DSF screening hits, the shapes of the observed melting curves and initial assay fluorescence were examined, and the results were compared with virtual screens performed using AutoDock Vina. The molecular basis for alternate ligand binding was also examined by determining a structure of one of the hits, cyclic adenosine monophosphate, with atomic resolution.
    Mesh-Begriff(e) Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Binding Sites ; Coronavirus Papain-Like Proteases/chemistry ; Coronavirus Papain-Like Proteases/genetics ; Coronavirus Papain-Like Proteases/metabolism ; Cyclic AMP/chemistry ; Cyclic AMP/metabolism ; High-Throughput Screening Assays/methods ; Ligands ; Models, Molecular ; Molecular Docking Simulation ; Protein Conformation ; Protein Domains ; SARS-CoV-2/chemistry ; SARS-CoV-2/drug effects
    Chemische Substanzen Antiviral Agents ; Ligands ; Cyclic AMP (E0399OZS9N) ; Coronavirus Papain-Like Proteases (EC 3.4.22.2) ; papain-like protease, SARS-CoV-2 (EC 3.4.22.2)
    Schlagwörter covid19
    Sprache Englisch
    Erscheinungsdatum 2020-09-28
    Erscheinungsland United States
    Dokumenttyp Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 2885123-7
    ISSN 2472-5560 ; 2472-5552
    ISSN (online) 2472-5560
    ISSN 2472-5552
    DOI 10.1177/2472555220960428
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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    Verfügbar in ZB MED Köln/Königswinter

    Zs.A 4911: Hefte anzeigen Standort:
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  5. Artikel: Discovery of Drug-Like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3

    Virdi, Rajdeep S / Bavisotto, Robert V / Hopper, Nicholas C / Vuksanovic, Nemanja / Melkonian, Trevor R / Silvaggi, Nicholas R / Frick, David N

    SLAS Discov

    Abstract: Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to ... ...

    Abstract Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to evade cellular detection. A high-throughput assay based on differential scanning fluorimetry (DSF) was therefore optimized and used to identify possible Mac1 ligands in small libraries of drugs and drug-like compounds. Numerous promising compounds included nucleotides, steroids, ß-lactams, and benzimidazoles. The main drawback to this approach was that a high percentage of compounds in some libraries were found to influence the observed Mac1 melting temperature. To prioritize DSF screening hits, the shapes of the observed melting curves and initial assay fluorescence were examined, and the results were compared with virtual screens performed using AutoDock Vina. The molecular basis for alternate ligand binding was also examined by determining a structure of one of the hits, cyclic adenosine monophosphate, with atomic resolution.
    Schlagwörter covid19
    Verlag WHO
    Dokumenttyp Artikel
    Anmerkung WHO #Covidence: #800006
    Datenquelle COVID19

    Kategorien

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  6. Buch ; Online: Discovery of Drug-Like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3

    Virdi, Rajdeep / Bavisotto, Robert / Vuksanovic, Nemanja / Melkonian, Trevor / Silvaggi, Nicholas R. / Frick, David N. / Hopper, Nicholas C.

    Chemistry and Biochemistry Faculty Articles

    2020  

    Abstract: Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to ... ...

    Abstract Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to evade cellular detection. A high-throughput assay based on differential scanning fluorimetry (DSF) was therefore optimized and used to identify possible Mac1 ligands in small libraries of drugs and drug-like compounds. Numerous promising compounds included nucleotides, steroids, β-lactams, and benzimidazoles. The main drawback to this approach was that a high percentage of compounds in some libraries were found to influence the observed Mac1 melting temperature. To prioritize DSF screening hits, the shapes of the observed melting curves and initial assay fluorescence were examined, and the results were compared with virtual screens performed using AutoDock Vina. The molecular basis for alternate ligand binding was also examined by determining a structure of one of the hits, cyclic adenosine monophosphate, with atomic resolution.
    Schlagwörter COVID-19 ; antiviral drug target ; macrodomain ; coronavirus ; thermal shift ; covid19
    Thema/Rubrik (Code) 500 ; 540
    Erscheinungsdatum 2020-09-28T07:00:00Z
    Verlag UWM Digital Commons
    Erscheinungsland us
    Dokumenttyp Buch ; Online
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

    Volltext online

    Zusatzmaterialien

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  7. Artikel ; Online: Discovery of Drug-Like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3

    Virdi, Rajdeep S. / Bavisotto, Robert V. / Hopper, Nicholas C. / Vuksanovic, Nemanja / Melkonian, Trevor R. / Silvaggi, Nicholas R. / Frick, David N.

    SLAS DISCOVERY: Advancing the Science of Drug Discovery

    2020  , Seite(n) 247255522096042

    Abstract: Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to ... ...

    Abstract Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to evade cellular detection. A high-throughput assay based on differential scanning fluorimetry (DSF) was therefore optimized and used to identify possible Mac1 ligands in small libraries of drugs and drug-like compounds. Numerous promising compounds included nucleotides, steroids, β-lactams, and benzimidazoles. The main drawback to this approach was that a high percentage of compounds in some libraries were found to influence the observed Mac1 melting temperature. To prioritize DSF screening hits, the shapes of the observed melting curves and initial assay fluorescence were examined, and the results were compared with virtual screens performed using AutoDock Vina. The molecular basis for alternate ligand binding was also examined by determining a structure of one of the hits, cyclic adenosine monophosphate, with atomic resolution.
    Schlagwörter covid19
    Sprache Englisch
    Verlag SAGE Publications
    Erscheinungsland us
    Dokumenttyp Artikel ; Online
    ZDB-ID 2885123-7
    ISSN 2472-5560 ; 2472-5552
    ISSN (online) 2472-5560
    ISSN 2472-5552
    DOI 10.1177/2472555220960428
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

    Volltext online

    Zusatzmaterialien

    Kategorien

    Verfügbar in ZB MED Köln/Königswinter

    Zs.A 4911: Hefte anzeigen Standort:
    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)

    Über subito bestellen

    Dieser Service ist kostenpflichtig (siehe Lieferbedingungen von subito). Bestellungen, die einen Artikel nebst Supplementary Material umfassen, werden grundsätzlich wie mehrfache Bestellungen bearbeitet. Gebühren fallen in diesen Fällen für jede einzelne Bestellung an.

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