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Tytuł :
X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Autorzy :
Günther S; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany. .
Reinke PYA; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Fernández-García Y; Bernhard Nocht Institute for Tropical Medicine, Bernhard-Nocht-Str. 74, 20359 Hamburg, Germany.
Lieske J; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Lane TJ; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Ginn HM; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.
Koua FHM; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Ehrt C; Universität Hamburg, Center for Bioinformatics, Bundesstr. 43, 20146 Hamburg, Germany.
Ewert W; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Oberthuer D; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Yefanov O; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Meier S; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Lorenzen K; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Krichel B; Heinrich Pette Institute, Leibniz Institute for Experimental Virology, Martinistr. 52, 20251 Hamburg, Germany.
Kopicki JD; Heinrich Pette Institute, Leibniz Institute for Experimental Virology, Martinistr. 52, 20251 Hamburg, Germany.
Gelisio L; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Brehm W; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Dunkel I; Max Planck Institute for Molecular Genetics, Ihnestr. 63-73, 14195 Berlin, Germany.
Seychell B; Universität Hamburg, Department of Chemistry, Institute of Physical Chemistry, Grindelallee 117, 20146 Hamburg, Germany.
Gieseler H; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Norton-Baker B; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.; Department of Chemistry, UC Irvine, Irvine, CA 92697-2025, USA.
Escudero-Pérez B; Bernhard Nocht Institute for Tropical Medicine, Bernhard-Nocht-Str. 74, 20359 Hamburg, Germany.
Domaracky M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Saouane S; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.
Tolstikova A; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
White TA; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Hänle A; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Groessler M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Fleckenstein H; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Trost F; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Galchenkova M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Gevorkov Y; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.; Vision Systems, Hamburg University of Technology, 21071 Hamburg, Germany.
Li C; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Awel S; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Peck A; Division of Biology and Biological Engineering, California Institute of Technology, Pasadena, CA 91125, USA.
Barthelmess M; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Schlünzen F; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Lourdu Xavier P; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
Werner N; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Andaleeb H; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Ullah N; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Falke S; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Srinivasan V; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
França BA; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Schwinzer M; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Brognaro H; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Rogers C; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Melo D; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Zaitseva-Doyle JJ; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Knoska J; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Peña-Murillo GE; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Mashhour AR; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Hennicke V; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Fischer P; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Hakanpää J; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.
Meyer J; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607, Hamburg, Germany.
Gribbon P; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Ellinger B; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Kuzikov M; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Wolf M; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Beccari AR; Dompé Farmaceutici SpA, 67100 L'Aquila, Italy.
Bourenkov G; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
von Stetten D; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Pompidor G; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Bento I; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Panneerselvam S; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Karpics I; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Schneider TR; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Garcia-Alai MM; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Niebling S; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Günther C; EMBL Outstation Hamburg, c/o DESY, Notkestr. 85, 22607 Hamburg, Germany.
Schmidt C; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Schubert R; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Han H; European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany.
Boger J; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.
Monteiro DCF; Hauptmann Woodward Medical Research Institute, 700 Ellicott Street, Buffalo, NY 14203, USA.
Zhang L; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.; German Center for Infection Research, Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Sun X; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.; German Center for Infection Research, Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Pletzer-Zelgert J; Universität Hamburg, Center for Bioinformatics, Bundesstr. 43, 20146 Hamburg, Germany.
Wollenhaupt J; Helmholtz Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany.
Feiler CG; Helmholtz Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany.
Weiss MS; Helmholtz Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany.
Schulz EC; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
Mehrabi P; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.
Karničar K; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.; Centre of Excellence for Integrated Approaches in Chemistry and Biology of Proteins, Jamova 39, 1000 Ljubljana, Slovenia.
Usenik A; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.; Centre of Excellence for Integrated Approaches in Chemistry and Biology of Proteins, Jamova 39, 1000 Ljubljana, Slovenia.
Loboda J; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
Tidow H; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology, Martin-Luther-King-Platz 6, 20146 Hamburg, Germany.
Chari A; Research Group for Structural Biochemistry and Mechanisms, Department of Structural Dynamics, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.
Hilgenfeld R; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany.; German Center for Infection Research, Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Uetrecht C; Heinrich Pette Institute, Leibniz Institute for Experimental Virology, Martinistr. 52, 20251 Hamburg, Germany.
Cox R; Institute for Organic Chemistry and BMWZ, Leibniz University of Hannover, Schneiderberg 38, 30167 Hannover, Germany.
Zaliani A; Fraunhofer Institute for Translational Medicine and Pharmacology and Fraunhofer Cluster of Excellence for Immune Mediated Diseases, Schnackenburgallee 114, 22525 Hamburg, Germany.
Beck T; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Chemistry, Institute of Physical Chemistry, Grindelallee 117, 20146 Hamburg, Germany.
Rarey M; Universität Hamburg, Center for Bioinformatics, Bundesstr. 43, 20146 Hamburg, Germany.
Günther S; Bernhard Nocht Institute for Tropical Medicine, Bernhard-Nocht-Str. 74, 20359 Hamburg, Germany.
Turk D; Department of Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.; Centre of Excellence for Integrated Approaches in Chemistry and Biology of Proteins, Jamova 39, 1000 Ljubljana, Slovenia.
Hinrichs W; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.; Universität Greifswald, Institute of Biochemistry, Felix-Hausdorff-Str. 4, 17489 Greifswald, Germany.
Chapman HN; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Physics, Luruper Chaussee 149, 22761 Hamburg, Germany.
Pearson AR; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Institut für Nanostruktur- und Festkörperphysik, Luruper Chaussee 149, 22761 Hamburg, Germany.
Betzel C; Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.; Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.
Meents A; Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany. .
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Źródło :
Science (New York, N.Y.) [Science] 2021 May 07; Vol. 372 (6542), pp. 642-646. Date of Electronic Publication: 2021 Apr 02.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Allosteric Site*
Catalytic Domain*
Drug Development*
Antiviral Agents/*chemistry
Coronavirus 3C Proteases/*antagonists & inhibitors
Coronavirus 3C Proteases/*chemistry
Protease Inhibitors/*chemistry
SARS-CoV-2/*enzymology
Animals ; Antiviral Agents/pharmacology ; Chlorocebus aethiops ; Crystallography, X-Ray ; Drug Evaluation, Preclinical ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects ; Vero Cells ; Virus Replication/drug effects
Czasopismo naukowe
Tytuł :
Dynamical Correlations Reveal Allosteric Sites in G Protein-Coupled Receptors.
Autorzy :
Renault P; Laboratory of Molecular Neuropharmacology and Bioinformatics, Unitat de Bioestadística and Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Unitat de Neurociència Traslacional, Parc Taulí Hospital Universitari, Institut d'Investigació i Innovació Parc Taulí (I3PT), Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Instituto de Salud Carlos III, Centro de Investigación Biomédica en Red de Salud Mental, CIBERSAM, 08193 Bellaterra, Spain.
Giraldo J; Laboratory of Molecular Neuropharmacology and Bioinformatics, Unitat de Bioestadística and Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Unitat de Neurociència Traslacional, Parc Taulí Hospital Universitari, Institut d'Investigació i Innovació Parc Taulí (I3PT), Institut de Neurociències, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.; Instituto de Salud Carlos III, Centro de Investigación Biomédica en Red de Salud Mental, CIBERSAM, 08193 Bellaterra, Spain.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Dec 27; Vol. 22 (1). Date of Electronic Publication: 2020 Dec 27.
Typ publikacji :
Journal Article
MeSH Terms :
Allosteric Site*/genetics
Molecular Dynamics Simulation*
Receptors, G-Protein-Coupled/*chemistry
Allosteric Regulation/genetics ; Binding Sites ; Hydrophobic and Hydrophilic Interactions ; Protein Conformation ; Receptor, Muscarinic M2/chemistry
Czasopismo naukowe
Tytuł :
Protease-activated receptor-2 ligands reveal orthosteric and allosteric mechanisms of receptor inhibition.
Autorzy :
Kennedy AJ; Mechanistic Biology & Profiling, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.; MSD at the Francis Crick Institute, London, UK.
Sundström L; Mechanistic Biology & Profiling, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Geschwindner S; Structure & Biophysics, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Poon EKY; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Jiang Y; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Chen R; Pharmaron Beijing Co., Ltd., 6 Taihe Road BDA, 100176, Beijing, People's Republic of China.
Cooke R; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge, CB21 6DG, UK.
Johnstone S; Department of Chemistry, IntelliSyn Pharma, 7171 Frederick-Banting, Montreal, QC, H4S 1Z9, Canada.
Madin A; Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Cambridge, UK.
Lim J; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Liu Q; Pharmaron Beijing Co., Ltd., 6 Taihe Road BDA, 100176, Beijing, People's Republic of China.
Lohman RJ; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Nordqvist A; Medicinal Chemistry, Cardiovascular, Renal & Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden.
Fridén-Saxin M; Alliance & Project Management, Clinical Pharmacology and Safety Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Yang W; Pharmaron Beijing Co., Ltd., 6 Taihe Road BDA, 100176, Beijing, People's Republic of China.
Brown DG; Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Boston, MA, USA.
Fairlie DP; Centre for Inflammation and Disease Research (CIDR) and ARC Centre of Excellence in Advanced Molecular Imaging, Institute for Molecular Bioscience, University of Queensland, Brisbane, QLD, 4072, Australia.
Dekker N; Discovery Biology, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. .
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Źródło :
Communications biology [Commun Biol] 2020 Dec 17; Vol. 3 (1), pp. 782. Date of Electronic Publication: 2020 Dec 17.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Allosteric Regulation*
Allosteric Site*
Ligands*
Receptor, PAR-2/*chemistry
Anti-Inflammatory Agents/chemistry ; Anti-Inflammatory Agents/pharmacology ; Binding Sites ; Dose-Response Relationship, Drug ; Models, Molecular ; Molecular Conformation ; Molecular Structure ; Receptor, PAR-2/antagonists & inhibitors ; Receptor, PAR-2/metabolism ; Signal Transduction
Czasopismo naukowe
Tytuł :
Novel Positive Allosteric Modulators of µ Opioid Receptor-Insight from In Silico and In Vivo Studies.
Autorzy :
Bartuzi D; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Laboratory, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.
Kędzierska E; Department of Pharmacology and Pharmacodynamics, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.
Kaczor AA; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Laboratory, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.; School of Pharmacy, University of Eastern Finland, Yliopistonranta 1, P.O. Box 1627, FI-70211 Kuopio, Finland.
Schmidhammer H; Department of Pharmaceutical Chemistry, Institute of Pharmacy and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, AT-6020 Innsbruck, Austria.
Matosiuk D; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Laboratory, Faculty of Pharmacy, 4A Chodźki St, PL-20093 Lublin, Poland.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Nov 11; Vol. 21 (22). Date of Electronic Publication: 2020 Nov 11.
Typ publikacji :
Journal Article
MeSH Terms :
Allosteric Regulation/*physiology
Allosteric Site/*physiology
Receptors, Opioid, mu/*metabolism
Allosteric Regulation/drug effects ; Allosteric Site/drug effects ; Analgesics/pharmacology ; Analgesics, Opioid/pharmacology ; Animals ; Computer Simulation ; Male ; Mice ; Molecular Dynamics Simulation ; Morphine/pharmacology ; Pain/drug therapy ; Pain/metabolism
Czasopismo naukowe
Tytuł :
Advances in targeting EGFR allosteric site as anti-NSCLC therapy to overcome the drug resistance.
Autorzy :
Maity S; Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India.
Pai KSR; Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India.
Nayak Y; Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India. .
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Źródło :
Pharmacological reports : PR [Pharmacol Rep] 2020 Aug; Vol. 72 (4), pp. 799-813. Date of Electronic Publication: 2020 Jul 14.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Allosteric Site/*drug effects
Antineoplastic Combined Chemotherapy Protocols/*administration & dosage
Carcinoma, Non-Small-Cell Lung/*drug therapy
Drug Resistance, Neoplasm/*drug effects
Lung Neoplasms/*drug therapy
Allosteric Site/physiology ; Animals ; Antineoplastic Agents/administration & dosage ; Carcinoma, Non-Small-Cell Lung/diagnosis ; Carcinoma, Non-Small-Cell Lung/metabolism ; Drug Delivery Systems/methods ; Drug Delivery Systems/trends ; Drug Resistance, Neoplasm/physiology ; ErbB Receptors/antagonists & inhibitors ; ErbB Receptors/chemistry ; ErbB Receptors/metabolism ; Humans ; Lung Neoplasms/diagnosis ; Lung Neoplasms/metabolism ; Protein Structure, Secondary
Czasopismo naukowe
Tytuł :
Factor XII and kininogen asymmetric assembly with gC1qR/C1QBP/P32 is governed by allostery.
Autorzy :
Kaira BG; School of Pharmacy and.
Slater A; School of Chemistry, Biodiscovery Institute, University Park, University of Nottingham, Nottingham, United Kingdom.
McCrae KR; Department of Hematology and Medical Oncology, Cleveland Clinic, Cleveland, OH; and.
Dreveny I; School of Pharmacy and.
Sumya U; Aberdeen Diabetes & Cardiovascular Centre, School of Medicine, and.; Medical Sciences & Nutrition, Institute of Medical Sciences, University of Aberdeen, Aberdeen, United Kingdom.
Mutch NJ; Aberdeen Diabetes & Cardiovascular Centre, School of Medicine, and.; Medical Sciences & Nutrition, Institute of Medical Sciences, University of Aberdeen, Aberdeen, United Kingdom.
Searle M; School of Chemistry, Biodiscovery Institute, University Park, University of Nottingham, Nottingham, United Kingdom.
Emsley J; School of Pharmacy and.
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Źródło :
Blood [Blood] 2020 Oct 01; Vol. 136 (14), pp. 1685-1697.
Typ publikacji :
Journal Article
MeSH Terms :
Allosteric Site*
Binding Sites*
Models, Molecular*
Carrier Proteins/*chemistry
Factor XII/*chemistry
Kininogens/*chemistry
Membrane Glycoproteins/*chemistry
Mitochondrial Proteins/*chemistry
Receptors, Complement/*chemistry
Aged ; Carrier Proteins/metabolism ; Factor XII/metabolism ; Female ; Humans ; Kinetics ; Kininogens/metabolism ; Ligands ; Membrane Glycoproteins/metabolism ; Mitochondrial Proteins/metabolism ; Models, Biological ; Molecular Dynamics Simulation ; Multiprotein Complexes/chemistry ; Multiprotein Complexes/metabolism ; Protein Binding ; Protein Conformation ; Receptors, Complement/metabolism ; Recombinant Proteins ; Structure-Activity Relationship ; Zinc/chemistry ; Zinc/metabolism
Czasopismo naukowe
Tytuł :
Structural basis for DNA recognition and allosteric control of the retinoic acid receptors RAR-RXR.
Autorzy :
Osz J; Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Illkirch, France.; Institut National de La Santé et de La Recherche Médicale (INSERM) U1258, Illkirch, France.; Centre National de Recherche Scientifique (CNRS) UMR 7104, Illkirch, France.; Université de Strasbourg, Illkirch, France.
McEwen AG; Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Illkirch, France.; Institut National de La Santé et de La Recherche Médicale (INSERM) U1258, Illkirch, France.; Centre National de Recherche Scientifique (CNRS) UMR 7104, Illkirch, France.; Université de Strasbourg, Illkirch, France.
Bourguet M; Laboratoire de Spectrométrie de Masse BioOrganique, Université de Strasbourg, CNRS UMR 7178, IPHC, Strasbourg, France.
Przybilla F; Laboratoire de Bioimagerie et Pathologies, CNRS UMR 7021, Faculté de Pharmacie, Université de Strasbourg, Illkirch, France.
Peluso-Iltis C; Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Illkirch, France.; Institut National de La Santé et de La Recherche Médicale (INSERM) U1258, Illkirch, France.; Centre National de Recherche Scientifique (CNRS) UMR 7104, Illkirch, France.; Université de Strasbourg, Illkirch, France.
Poussin-Courmontagne P; Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Illkirch, France.; Institut National de La Santé et de La Recherche Médicale (INSERM) U1258, Illkirch, France.; Centre National de Recherche Scientifique (CNRS) UMR 7104, Illkirch, France.; Université de Strasbourg, Illkirch, France.
Mély Y; Laboratoire de Bioimagerie et Pathologies, CNRS UMR 7021, Faculté de Pharmacie, Université de Strasbourg, Illkirch, France.
Cianférani S; Laboratoire de Spectrométrie de Masse BioOrganique, Université de Strasbourg, CNRS UMR 7178, IPHC, Strasbourg, France.
Jeffries CM; European Molecular Biology Laboratory, Hamburg Outstation, Hamburg, Germany.
Svergun DI; European Molecular Biology Laboratory, Hamburg Outstation, Hamburg, Germany.
Rochel N; Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Illkirch, France.; Institut National de La Santé et de La Recherche Médicale (INSERM) U1258, Illkirch, France.; Centre National de Recherche Scientifique (CNRS) UMR 7104, Illkirch, France.; Université de Strasbourg, Illkirch, France.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2020 Sep 25; Vol. 48 (17), pp. 9969-9985.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Allosteric Site*
Response Elements*
Retinoid X Receptors/*chemistry
Allosteric Regulation ; DNA/chemistry ; DNA/metabolism ; Homeodomain Proteins/genetics ; Humans ; Molecular Docking Simulation ; Protein Binding ; Retinoid X Receptors/metabolism
Czasopismo naukowe
Tytuł :
Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays.
Autorzy :
Mazzolari A; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Gervasoni S; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Pedretti A; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Fumagalli L; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
Matucci R; Dipartimento di Neuroscienze, Psicologia, Area del Farmaco e Salute del Bambino (NEUROFARBA), Sezione di Farmacologia e Tossicologia, Università degli Studi di Firenze, Viale Pieraccini 6, 50139 Firenze, Italy.
Vistoli G; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, I-20133 Milano, Italy.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Aug 19; Vol. 21 (17). Date of Electronic Publication: 2020 Aug 19.
Typ publikacji :
Journal Article
MeSH Terms :
Allosteric Site*
Drug Repositioning*
Anti-Infective Agents, Local/*pharmacology
Cholinergic Agents/*pharmacology
Dequalinium/*pharmacology
Receptors, Muscarinic/*chemistry
Allosteric Regulation ; Animals ; Anti-Infective Agents, Local/chemistry ; CHO Cells ; Cholinergic Agents/chemistry ; Cricetinae ; Cricetulus ; Dequalinium/chemistry ; Humans ; Ligands ; Molecular Docking Simulation ; Protein Binding ; Receptors, Muscarinic/metabolism
Czasopismo naukowe
Tytuł :
Engineering allosteric communication.
Autorzy :
Herde ZD; Georgia Institute of Technology, School of Chemical & Biomolecular Engineering, United States.
Short AE; Georgia Institute of Technology, School of Chemical & Biomolecular Engineering, United States.
Kay VE; Georgia Institute of Technology, School of Chemical & Biomolecular Engineering, United States.
Huang BD; Georgia Institute of Technology, School of Chemical & Biomolecular Engineering, United States.
Realff MJ; Georgia Institute of Technology, School of Chemical & Biomolecular Engineering, United States.
Wilson CJ; Georgia Institute of Technology, School of Chemical & Biomolecular Engineering, United States. Electronic address: .
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Źródło :
Current opinion in structural biology [Curr Opin Struct Biol] 2020 Aug; Vol. 63, pp. 115-122. Date of Electronic Publication: 2020 Jun 20.
Typ publikacji :
Journal Article; Research Support, U.S. Gov't, Non-P.H.S.; Review
MeSH Terms :
Allosteric Regulation*
Allosteric Site*
Models, Molecular*
Protein Engineering*
Proteins/*chemistry
Binding Sites ; Protein Binding ; Protein Conformation ; Protein Interaction Domains and Motifs ; Proteins/genetics ; Signal Transduction ; Structure-Activity Relationship ; Transcription Factors/chemistry ; Transcription Factors/metabolism
Czasopismo naukowe
Tytuł :
Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface.
Autorzy :
El Ahdab D; Sorbonne Université, LCT, UMR 7616 CNRS, 75005 Paris, France.; Université Saint-Joseph de Beyrouth, UR EGP, Centre d'Analyses et de Recherche, Faculté des Sciences, 1104 2020 Beirut, Lebanon.
Lagardère L; Sorbonne Université, LCT, UMR 7616 CNRS, 75005 Paris, France.; Sorbonne Université, IP2CT, FR 2622 CNRS, 75005 Paris, France.
Inizan TJ; Sorbonne Université, LCT, UMR 7616 CNRS, 75005 Paris, France.
Célerse F; Sorbonne Université, LCT, UMR 7616 CNRS, 75005 Paris, France.; Sorbonne Université, IPCM, UMR 8232 CNRS, 75005 Paris, France.
Liu C; Department of Biomedical Engineering, University of Texas at Austin, Austin, Texas 78712, United States.
Adjoua O; Sorbonne Université, LCT, UMR 7616 CNRS, 75005 Paris, France.
Jolly LH; Sorbonne Université, IP2CT, FR 2622 CNRS, 75005 Paris, France.
Gresh N; Sorbonne Université, LCT, UMR 7616 CNRS, 75005 Paris, France.
Hobaika Z; Université Saint-Joseph de Beyrouth, UR EGP, Centre d'Analyses et de Recherche, Faculté des Sciences, 1104 2020 Beirut, Lebanon.
Ren P; Department of Biomedical Engineering, University of Texas at Austin, Austin, Texas 78712, United States.
Maroun RG; Université Saint-Joseph de Beyrouth, UR EGP, Centre d'Analyses et de Recherche, Faculté des Sciences, 1104 2020 Beirut, Lebanon.
Piquemal JP; Sorbonne Université, LCT, UMR 7616 CNRS, 75005 Paris, France.; Department of Biomedical Engineering, University of Texas at Austin, Austin, Texas 78712, United States.; Institut Universitaire de France, 75005 Paris, France.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2021 Jul 08; Vol. 12 (26), pp. 6218-6226. Date of Electronic Publication: 2021 Jul 01.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
SARS-CoV-2/*metabolism
Viral Matrix Proteins/*chemistry
Water/*chemistry
Allosteric Site ; COVID-19/pathology ; COVID-19/virology ; Catalytic Domain ; Dimerization ; Humans ; Hydrogen Bonding ; Hydrogen-Ion Concentration ; SARS-CoV-2/isolation & purification ; Viral Matrix Proteins/metabolism
Czasopismo naukowe
Tytuł :
ProteinLens: a web-based application for the analysis of allosteric signalling on atomistic graphs of biomolecules.
Autorzy :
Mersmann SF; Department of Mathematics, Imperial College London, Huxley Building, 180 Queen's Gate, London SW7 2AZ, UK.
Strömich L; Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, London W12 0BZ, UK.
Song FJ; Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, London W12 0BZ, UK.
Wu N; Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, London W12 0BZ, UK.
Vianello F; Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, London W12 0BZ, UK.
Barahona M; Department of Mathematics, Imperial College London, Huxley Building, 180 Queen's Gate, London SW7 2AZ, UK.
Yaliraki SN; Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, London W12 0BZ, UK.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2021 Jul 02; Vol. 49 (W1), pp. W551-W558.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Software*
Proteins/*chemistry
Allosteric Regulation ; Allosteric Site ; DNA/chemistry ; Glucokinase/chemistry ; Humans ; Internet ; Protein Conformation
Czasopismo naukowe
Tytuł :
Allosteric drug transport mechanism of multidrug transporter AcrB.
Autorzy :
Tam HK; Institute of Biochemistry, Goethe-University Frankfurt, Frankfurt am Main, Germany. .; Hengyang Medical College, University of South China, Hengyang, Hunan Province, China. .
Foong WE; Institute of Biochemistry, Goethe-University Frankfurt, Frankfurt am Main, Germany.
Oswald C; Institute of Biochemistry, Goethe-University Frankfurt, Frankfurt am Main, Germany.; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge, UK.
Herrmann A; Institute of Biochemistry, Goethe-University Frankfurt, Frankfurt am Main, Germany.
Zeng H; Institute of Biochemistry, Goethe-University Frankfurt, Frankfurt am Main, Germany.
Pos KM; Institute of Biochemistry, Goethe-University Frankfurt, Frankfurt am Main, Germany. .
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Źródło :
Nature communications [Nat Commun] 2021 Jun 29; Vol. 12 (1), pp. 3889. Date of Electronic Publication: 2021 Jun 29.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Anti-Bacterial Agents/*metabolism
Escherichia coli/*metabolism
Escherichia coli Proteins/*metabolism
Multidrug Resistance-Associated Proteins/*metabolism
Allosteric Site ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology ; Binding Sites ; Cell Membrane/metabolism ; Drug Resistance, Multiple, Bacterial ; Escherichia coli/chemistry ; Escherichia coli/drug effects ; Escherichia coli/genetics ; Escherichia coli Proteins/chemistry ; Escherichia coli Proteins/genetics ; Models, Molecular ; Multidrug Resistance-Associated Proteins/chemistry ; Multidrug Resistance-Associated Proteins/genetics ; Mutation ; Protein Conformation ; Protein Domains ; Substrate Specificity
Czasopismo naukowe
Tytuł :
Affinity Mass Spectrometry-Based Fragment Screening Identified a New Negative Allosteric Modulator of the Adenosine A 2A Receptor Targeting the Sodium Ion Pocket.
Autorzy :
Lu Y; iHuman Institute, ShanghaiTech University, Shanghai 201210, China.; School of Life Science and Technology, ShanghaiTech University, Shanghai 201210, China.; University of Chinese Academy of Sciences, Beijing 100049, China.
Liu H; iHuman Institute, ShanghaiTech University, Shanghai 201210, China.; School of Life Science and Technology, ShanghaiTech University, Shanghai 201210, China.; University of Chinese Academy of Sciences, Beijing 100049, China.
Yang D; The National Center for Drug Screening and the CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Zhong L; The National Center for Drug Screening and the CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Xin Y; iHuman Institute, ShanghaiTech University, Shanghai 201210, China.; School of Life Science and Technology, ShanghaiTech University, Shanghai 201210, China.; University of Chinese Academy of Sciences, Beijing 100049, China.
Zhao S; iHuman Institute, ShanghaiTech University, Shanghai 201210, China.; School of Life Science and Technology, ShanghaiTech University, Shanghai 201210, China.
Wang MW; School of Life Science and Technology, ShanghaiTech University, Shanghai 201210, China.; University of Chinese Academy of Sciences, Beijing 100049, China.; The National Center for Drug Screening and the CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.; School of Pharmacy, Fudan University, Shanghai 201203, China.; School of Basic Medical Sciences, Fudan University, Shanghai 200032, China.
Zhou Q; School of Basic Medical Sciences, Fudan University, Shanghai 200032, China.
Shui W; iHuman Institute, ShanghaiTech University, Shanghai 201210, China.; School of Life Science and Technology, ShanghaiTech University, Shanghai 201210, China.
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Źródło :
ACS chemical biology [ACS Chem Biol] 2021 Jun 18; Vol. 16 (6), pp. 991-1002. Date of Electronic Publication: 2021 May 28.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Adenosine A2 Receptor Agonists/*pharmacology
Adenosine A2 Receptor Antagonists/*pharmacology
Allosteric Regulation/*drug effects
Receptor, Adenosine A2A/*metabolism
Sodium/*metabolism
Adenosine A2 Receptor Agonists/chemistry ; Adenosine A2 Receptor Antagonists/chemistry ; Allosteric Site/drug effects ; Binding Sites/drug effects ; Drug Discovery ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Receptor, Adenosine A2A/chemistry
Czasopismo naukowe
Tytuł :
Discovery of chebulagic acid and punicalagin as novel allosteric inhibitors of SARS-CoV-2 3CL .
Autorzy :
Du R; College of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, 250355, China; Experimental Center, Shandong University of Traditional Chinese Medicine, Jinan, 250355, China; Qingdao Academy of Chinese Medicinal Sciences, Shandong University of Traditional Chinese Medicine, Qingdao, 266122, China.
Cooper L; Department of Microbiology and Immunology, College of Medicine, University of Illinois at Chicago, Chicago, IL, 60612, USA.
Chen Z; College of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, 250355, China.
Lee H; Department of Pharmaceutical Sciences, Center for Biomolecular Sciences, College of Pharmacy, Biophysics Core at Research Resources Center, University of Illinois at Chicago, Chicago, IL, 60607, USA.
Rong L; Department of Microbiology and Immunology, College of Medicine, University of Illinois at Chicago, Chicago, IL, 60612, USA. Electronic address: .
Cui Q; College of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, 250355, China; Experimental Center, Shandong University of Traditional Chinese Medicine, Jinan, 250355, China; Qingdao Academy of Chinese Medicinal Sciences, Shandong University of Traditional Chinese Medicine, Qingdao, 266122, China. Electronic address: .
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Źródło :
Antiviral research [Antiviral Res] 2021 Jun; Vol. 190, pp. 105075. Date of Electronic Publication: 2021 Apr 17.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Antiviral Agents/*pharmacology
Benzopyrans/*pharmacology
Coronavirus 3C Proteases/*antagonists & inhibitors
Glucosides/*pharmacology
Hydrolyzable Tannins/*pharmacology
SARS-CoV-2/*drug effects
Allosteric Site ; Animals ; Antiviral Agents/chemistry ; Benzopyrans/chemistry ; COVID-19/drug therapy ; COVID-19/virology ; Chlorocebus aethiops ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Drug Discovery ; Glucosides/chemistry ; Molecular Docking Simulation ; Protease Inhibitors/pharmacology ; SARS-CoV-2/metabolism ; Vero Cells ; Virus Replication/drug effects
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Normal Mode Analysis of KRas4B Reveals Partner Specific Dynamics.
Autorzy :
Eren M
Tuncbag N; Chemical and Biological Engineering, College of Engineering, and School of Medicine, Koc University, 34450 Istanbul, Turkey.
Jang H; Computational Structural Biology Section, Frederick National Laboratory for Cancer Research in the Laboratory of Cancer Immunometabolism, National Cancer Institute, Frederick, Maryland 21702, United States.
Nussinov R; Computational Structural Biology Section, Frederick National Laboratory for Cancer Research in the Laboratory of Cancer Immunometabolism, National Cancer Institute, Frederick, Maryland 21702, United States.; Department of Human Molecular Genetics and Biochemistry, Sackler School of Medicine, Tel Aviv University, Tel Aviv 69978, Israel.
Gursoy A
Keskin O
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Źródło :
The journal of physical chemistry. B [J Phys Chem B] 2021 May 27; Vol. 125 (20), pp. 5210-5221. Date of Electronic Publication: 2021 May 12.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, N.I.H., Intramural
MeSH Terms :
Molecular Dynamics Simulation*
ras Proteins*
Allosteric Site ; Binding Sites ; Humans ; Molecular Conformation ; Protein Binding
Czasopismo naukowe
Tytuł :
Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
Autorzy :
De Fusco C; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Schimpl M; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Börjesson U; Discovery Sciences, R&D, AstraZeneca, Gothenburg SE-431 83, Sweden.
Cheung T; Oncology R&D, AstraZeneca, Boston, Massachusetts 02451, United States.
Collie I; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Evans L; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Narasimhan P; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Stubbs C; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Vazquez-Chantada M; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Wagner DJ; Oncology R&D, AstraZeneca, Boston, Massachusetts 02451, United States.
Grondine M; Oncology R&D, AstraZeneca, Boston, Massachusetts 02451, United States.
Sanders MG; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Tentarelli S; Oncology R&D, AstraZeneca, Boston, Massachusetts 02451, United States.
Underwood E; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Argyrou A; Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Smith JM; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Lynch JT; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Chiarparin E; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Robb G; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Bagal SK; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
Scott JS; Oncology R&D, AstraZeneca, Cambridge CB4 0WG, United Kingdom.
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Źródło :
Journal of medicinal chemistry [J Med Chem] 2021 May 27; Vol. 64 (10), pp. 6814-6826. Date of Electronic Publication: 2021 Apr 26.
Typ publikacji :
Journal Article
MeSH Terms :
Drug Design*
Enzyme Inhibitors/*chemistry
Methionine Adenosyltransferase/*antagonists & inhibitors
Allosteric Site ; Animals ; Cell Proliferation ; Enzyme Inhibitors/metabolism ; Enzyme Inhibitors/pharmacology ; Enzyme Inhibitors/therapeutic use ; Gene Knockout Techniques ; HCT116 Cells ; Half-Life ; Humans ; Methionine Adenosyltransferase/genetics ; Methionine Adenosyltransferase/metabolism ; Mice ; Molecular Dynamics Simulation ; Neoplasms/drug therapy ; Neoplasms/pathology ; Quinazolines/chemistry ; Quinazolines/metabolism ; Quinazolines/pharmacology ; Quinazolines/therapeutic use ; Rats ; S-Adenosylmethionine/metabolism ; Structure-Activity Relationship ; Transplantation, Heterologous
Czasopismo naukowe
Tytuł :
Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies.
Autorzy :
Li J; Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
Chen Y; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
Tang Y; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
Li W; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
Tu Y; Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
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Źródło :
Journal of chemical information and modeling [J Chem Inf Model] 2021 May 24; Vol. 61 (5), pp. 2418-2426. Date of Electronic Publication: 2021 Apr 22.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Cytochrome P-450 CYP3A*/metabolism
Midazolam*
Allosteric Site ; Humans ; Molecular Docking Simulation ; Oxidation-Reduction
Czasopismo naukowe
Tytuł :
Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.
Autorzy :
Huecas S; Centro de Investigaciones Biológicas Margarita Salas, CSIC, Ramiro de Maeztu 9, 28040 Madrid, Spain.
Araújo-Bazán L; Centro de Investigaciones Biológicas Margarita Salas, CSIC, Ramiro de Maeztu 9, 28040 Madrid, Spain.
Ruiz FM; Centro de Investigaciones Biológicas Margarita Salas, CSIC, Ramiro de Maeztu 9, 28040 Madrid, Spain.
Ruiz-Ávila LB; Centro de Investigaciones Biológicas Margarita Salas, CSIC, Ramiro de Maeztu 9, 28040 Madrid, Spain.
Martínez RF; Dept. Química Orgánica, Facultad de Ciencias Químicas, UCM, Avda. Complutense s/n, 28040 Madrid, Spain.
Escobar-Peña A; Dept. Química Orgánica, Facultad de Ciencias Químicas, UCM, Avda. Complutense s/n, 28040 Madrid, Spain.
Artola M; Dept. Química Orgánica, Facultad de Ciencias Químicas, UCM, Avda. Complutense s/n, 28040 Madrid, Spain.
Vázquez-Villa H; Dept. Química Orgánica, Facultad de Ciencias Químicas, UCM, Avda. Complutense s/n, 28040 Madrid, Spain.
Martín-Fontecha M; Dept. Química Orgánica, Facultad de Ciencias Químicas, UCM, Avda. Complutense s/n, 28040 Madrid, Spain.
Fernández-Tornero C; Centro de Investigaciones Biológicas Margarita Salas, CSIC, Ramiro de Maeztu 9, 28040 Madrid, Spain.
López-Rodríguez ML; Dept. Química Orgánica, Facultad de Ciencias Químicas, UCM, Avda. Complutense s/n, 28040 Madrid, Spain.
Andreu JM; Centro de Investigaciones Biológicas Margarita Salas, CSIC, Ramiro de Maeztu 9, 28040 Madrid, Spain.
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Źródło :
Journal of medicinal chemistry [J Med Chem] 2021 May 13; Vol. 64 (9), pp. 5730-5745. Date of Electronic Publication: 2021 Apr 28.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Anti-Bacterial Agents/*chemistry
Bacterial Proteins/*metabolism
Cytoskeletal Proteins/*metabolism
Allosteric Site ; Anti-Bacterial Agents/metabolism ; Anti-Bacterial Agents/pharmacology ; Bacillus subtilis/drug effects ; Bacillus subtilis/metabolism ; Bacterial Proteins/antagonists & inhibitors ; Benzamides/chemistry ; Benzamides/metabolism ; Benzamides/pharmacology ; Crystallography, X-Ray ; Cytoskeletal Proteins/antagonists & inhibitors ; Fluorescence Polarization ; Fluorescent Dyes/chemistry ; Fluorescent Dyes/metabolism ; Ligands ; Microbial Sensitivity Tests ; Protein Binding ; Pyridines/chemistry ; Pyridines/metabolism ; Pyridines/pharmacology ; Small Molecule Libraries/chemistry ; Small Molecule Libraries/metabolism ; Small Molecule Libraries/pharmacology ; Staphylococcus aureus/drug effects ; Staphylococcus aureus/metabolism ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Computational Design of Novel Allosteric Inhibitors for Plasmodium falciparum DegP.
Autorzy :
Shehzad S; Translational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology, New Delhi 110067, India.
Pandey R; Translational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology, New Delhi 110067, India.
Malhotra P; Malaria Biology Group, International Centre for Genetic Engineering and Biotechnology, New Delhi 110067, India.
Gupta D; Translational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology, New Delhi 110067, India.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 May 07; Vol. 26 (9). Date of Electronic Publication: 2021 May 07.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Drug Design*
Antimalarials/*pharmacology
Plasmodium falciparum/*metabolism
Protozoan Proteins/*antagonists & inhibitors
Allosteric Regulation/drug effects ; Allosteric Site ; Antimalarials/chemistry ; Binding Sites ; Catalytic Domain ; Drug Evaluation, Preclinical ; Evolution, Molecular ; Molecular Docking Simulation ; Peptides/chemistry ; Peptides/pharmacology ; Protein Domains ; Protozoan Proteins/chemistry ; Protozoan Proteins/metabolism ; Static Electricity ; Thermodynamics ; Water/chemistry
Czasopismo naukowe
Tytuł :
Cancer Initiation, Progression and Resistance: Are Phytocannabinoids from Cannabis sativa L. Promising Compounds?
Autorzy :
Nigro E; Dipartimento di Scienze e Tecnologie Ambientali, Biologiche e Farmaceutiche, Università della Campania 'Luigi Vanvitelli', Via G. Vivaldi 42, 81100 Caserta, Italy.; CEINGE-Biotecnologie Avanzate, Via G. Salvatore 486, 80145 Napoli, Italy.
Formato M; Dipartimento di Scienze e Tecnologie Ambientali, Biologiche e Farmaceutiche, Università della Campania 'Luigi Vanvitelli', Via G. Vivaldi 42, 81100 Caserta, Italy.
Crescente G; Dipartimento di Scienze e Tecnologie Ambientali, Biologiche e Farmaceutiche, Università della Campania 'Luigi Vanvitelli', Via G. Vivaldi 42, 81100 Caserta, Italy.
Daniele A; Dipartimento di Scienze e Tecnologie Ambientali, Biologiche e Farmaceutiche, Università della Campania 'Luigi Vanvitelli', Via G. Vivaldi 42, 81100 Caserta, Italy.; CEINGE-Biotecnologie Avanzate, Via G. Salvatore 486, 80145 Napoli, Italy.
Pokaż więcej
Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 May 02; Vol. 26 (9). Date of Electronic Publication: 2021 May 02.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Cannabinoids/*pharmacology
Cannabis/*chemistry
Neoplasms/*pathology
Neoplasms/*prevention & control
Allosteric Site ; Animals ; Antineoplastic Agents/pharmacology ; Cannabinoids/chemistry ; Central Nervous System/drug effects ; Clinical Trials as Topic ; Disease Progression ; Drug Resistance, Neoplasm ; Endocannabinoids ; Humans ; Immune System ; Inflammation ; Oxidative Stress ; Phytochemicals/chemistry ; Phytochemicals/pharmacology ; Receptor, Cannabinoid, CB1/chemistry ; Receptor, Cannabinoid, CB2/chemistry ; Treatment Outcome
Czasopismo naukowe

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