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Tytuł:
New Insights into Bitopic Orthosteric/Allosteric Ligands of Cannabinoid Receptor Type 2.
Autorzy:
Ferrisi R; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Polini B; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Ricardi C; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Gado F; Department of Pharmaceutical Sciences, University of Milan, 20133 Milano, Italy.
Mohamed KA; College of Pharmacy and Nutrition, University of Saskatchewan, Saskatoon, SK S7N 5E5, Canada.
Baron G; Department of Pharmaceutical Sciences, University of Milan, 20133 Milano, Italy.
Faiella S; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Poli G; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Rapposelli S; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Saccomanni G; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Aldini G; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Chiellini G; Department of Pathology, University of Pisa, 56126 Pisa, Italy.
Laprairie RB; College of Pharmacy and Nutrition, University of Saskatchewan, Saskatoon, SK S7N 5E5, Canada.; Department of Pharmacology, College of Medicine, Dalhousie University, Halifax, NS B3H 4R2, Canada.
Manera C; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
Ortore G; Department of Pharmacy, University of Pisa, 56126 Pisa, Italy.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Jan 21; Vol. 24 (3). Date of Electronic Publication: 2023 Jan 21.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Humans ; Ligands ; Receptors, Cannabinoid ; Allosteric Regulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Regulation of Peptidase Activity beyond the Active Site in Human Health and Disease.
Autorzy:
Obaha A; Faculty of Chemistry and Chemical Technology, Department of Chemistry and Biochemistry, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia.
Novinec M; Faculty of Chemistry and Chemical Technology, Department of Chemistry and Biochemistry, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Dec 04; Vol. 24 (23). Date of Electronic Publication: 2023 Dec 04.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Glycosaminoglycans*
Peptide Hydrolases*
Humans ; Catalytic Domain ; Allosteric Site ; Proteolysis ; Binding Sites ; Allosteric Regulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Mixed and non-competitive enzyme inhibition: underlying mechanisms and mechanistic irrelevance of the formal two-site model.
Autorzy:
Pesaresi A; Istituto di Cristallografia - Consiglio Nazionale delle Ricerche, Trieste, Italy.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 2245168.
Typ publikacji:
Review; Journal Article
MeSH Terms:
Enzyme Inhibitors*/chemistry
Catalytic Domain ; Allosteric Site ; Kinetics ; Binding Sites
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach.
Autorzy:
Rana N; Department of Chemistry, School of Energy Technology, Pandit Deendayal Energy University, Gandhinagar, 382426, India.
Patel D; Department of Industrial Biotechnology, Gujarat Biotechnology University, Gandhinagar, India.
Parmar M; Department of Industrial Biotechnology, Gujarat Biotechnology University, Gandhinagar, India.
Mukherjee N; Department of Chemistry, School of Energy Technology, Pandit Deendayal Energy University, Gandhinagar, 382426, India.
Jha PC; School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, 382030, India.
Manhas A; Department of Chemistry, School of Energy Technology, Pandit Deendayal Energy University, Gandhinagar, 382426, India. .
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Źródło:
Scientific reports [Sci Rep] 2023 Oct 23; Vol. 13 (1), pp. 18090. Date of Electronic Publication: 2023 Oct 23.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Biological Products*
Neoplasms*
Female ; Humans ; Allosteric Site ; Molecular Docking Simulation ; Methylenetetrahydrofolate Dehydrogenase (NADP)/genetics ; Molecular Dynamics Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Comparative Analysis of Conformational Dynamics and Systematic Characterization of Cryptic Pockets in the SARS-CoV-2 Omicron BA.2, BA.2.75 and XBB.1 Spike Complexes with the ACE2 Host Receptor: Confluence of Binding and Structural Plasticity in Mediating Networks of Conserved Allosteric Sites.
Autorzy:
Alshahrani M; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.
Gupta G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.
Xiao S; Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, TX 75275, USA.
Tao P; Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, TX 75275, USA.
Verkhivker G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.; Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA 92618, USA.
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Źródło:
Viruses [Viruses] 2023 Oct 10; Vol. 15 (10). Date of Electronic Publication: 2023 Oct 10.
Typ publikacji:
Comparative Study; Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms:
Angiotensin-Converting Enzyme 2*
COVID-19*
Humans ; Allosteric Site ; Mutation ; SARS-CoV-2/genetics ; Spike Glycoprotein, Coronavirus/genetics
SCR Organism:
SARS-CoV-2 variants
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Exploring Conformational Landscapes and Cryptic Binding Pockets in Distinct Functional States of the SARS-CoV-2 Omicron BA.1 and BA.2 Trimers: Mutation-Induced Modulation of Protein Dynamics and Network-Guided Prediction of Variant-Specific Allosteric Binding Sites.
Autorzy:
Verkhivker G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.; Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA 92618, USA.
Alshahrani M; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.
Gupta G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.
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Źródło:
Viruses [Viruses] 2023 Sep 27; Vol. 15 (10). Date of Electronic Publication: 2023 Sep 27.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
COVID-19*
Humans ; Allosteric Site ; SARS-CoV-2/genetics ; Mutation ; Spike Glycoprotein, Coronavirus/genetics
SCR Organism:
SARS-CoV-2 variants
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
In Silico Prediction and Validation of CB2 Allosteric Binding Sites to Aid the Design of Allosteric Modulators.
Autorzy:
Yuan J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Jiang C; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Chen CJ; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Hao Y; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Zhao G; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Feng Z; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Xie XQ; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jan 11; Vol. 27 (2). Date of Electronic Publication: 2022 Jan 11.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Binding Sites*
Drug Design*
Models, Molecular*
Cannabinoid Receptor Modulators/*chemistry
Receptor, Cannabinoid, CB2/*chemistry
Allosteric Regulation ; Cannabinoid Receptor Modulators/pharmacology ; Humans ; Ligands ; Molecular Conformation ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Protein Binding ; Quantitative Structure-Activity Relationship ; Receptor, Cannabinoid, CB2/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Binding Modes of Xanthine-Derived Selective Allosteric Site Inhibitors of MTHFD2.
Autorzy:
Jha V; Department of Chemistry and Molecular Biology, University of Gothenburg, Medicinaregatan 9c, 405 30, Göteborg, Sweden.
Eriksson LA; Department of Chemistry and Molecular Biology, University of Gothenburg, Medicinaregatan 9c, 405 30, Göteborg, Sweden.
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Źródło:
ChemistryOpen [ChemistryOpen] 2023 May; Vol. 12 (5), pp. e202300052.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Methylenetetrahydrofolate Dehydrogenase (NADP)*/chemistry
Methylenetetrahydrofolate Dehydrogenase (NADP)*/metabolism
Molecular Dynamics Simulation*
Allosteric Site ; Xanthine ; Molecular Docking Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
CD40L Activates Platelet Integrin αIIbβ3 by Binding to the Allosteric Site (Site 2) in a KGD-Independent Manner and HIGM1 Mutations Are Clustered in the Integrin-Binding Sites of CD40L.
Autorzy:
Takada YK; Department of Dermatology, School of Medicine, UC Davis, Sacramento, CA 95817, USA.
Shimoda M; Department of Dermatology, School of Medicine, UC Davis, Sacramento, CA 95817, USA.
Takada Y; Department of Dermatology, School of Medicine, UC Davis, Sacramento, CA 95817, USA.; Department of Biochemistry and Molecular Medicine, School of Medicine, UC Davis, Sacramento, CA 95817, USA.
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Źródło:
Cells [Cells] 2023 Jul 31; Vol. 12 (15). Date of Electronic Publication: 2023 Jul 31.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms:
Hyper-IgM Immunodeficiency Syndrome, Type 1*
Thrombosis*
Humans ; Platelet Glycoprotein GPIIb-IIIa Complex/metabolism ; CD40 Ligand/genetics ; CD40 Ligand/metabolism ; Allosteric Site ; Binding Sites ; Mutation/genetics ; Integrin alpha5beta1/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structural Modifications Introduced by NS2B Cofactor Binding to the NS3 Protease of the Kyasanur Forest Disease Virus.
Autorzy:
Kandagalla S; Laboratory of Computational Modeling of Drugs, Higher Medical & Biological School, South Ural State University, 454080 Chelyabinsk, Russia.
Kumbar B; ICAR-National Institute of Veterinary Epidemiology and Disease Informatics, Bengaluru 560064, Karnataka, India.
Novak J; Department of Biotechnology, University of Rijeka, 51000 Rijeka, Croatia.; Center for Artificial Intelligence and Cybersecurity, University of Rijeka, 51000 Rijeka, Croatia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Jun 30; Vol. 24 (13). Date of Electronic Publication: 2023 Jun 30.
Typ publikacji:
Journal Article
MeSH Terms:
Encephalitis Viruses, Tick-Borne*/metabolism
Humans ; Peptide Hydrolases/metabolism ; Serine Endopeptidases/metabolism ; Viral Nonstructural Proteins/metabolism ; Allosteric Site ; Protease Inhibitors/pharmacology ; Protease Inhibitors/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
New Allosteric Modulators of AMPA Receptors: Synthesis and Study of Their Functional Activity by Radioligand-Receptor Binding Analysis.
Autorzy:
Golubeva EA; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.
Lavrov MI; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.
Veremeeva PN; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.
Vyunova TV; Laboratory of Molecular Pharmacology of Peptides, Institute of Molecular Genetics, National Research Centre Kurchatov Institute, 123182 Moscow, Russia.
Shevchenko KV; Laboratory of Molecular Pharmacology of Peptides, Institute of Molecular Genetics, National Research Centre Kurchatov Institute, 123182 Moscow, Russia.
Topchiy MA; A.V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991 Moscow, Russia.
Asachenko AF; A.V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991 Moscow, Russia.
Palyulin VA; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Jun 18; Vol. 24 (12). Date of Electronic Publication: 2023 Jun 18.
Typ publikacji:
Journal Article
MeSH Terms:
Receptors, AMPA*/chemistry
Mammals*
Animals ; Allosteric Regulation ; Protein Binding ; Binding Sites ; Ligands ; Allosteric Site
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Enhancement of Inhibitory Activity by Combining Allosteric Inhibitors Putatively Binding to Different Allosteric Sites on Cathepsin K.
Autorzy:
Sato S; Graduate School of Biostudies, Kyoto University, Kyoto 606-8502, Japan.
Yamamoto K; Graduate School of Biostudies, Kyoto University, Kyoto 606-8502, Japan.
Ito M; Graduate School of Biostudies, Kyoto University, Kyoto 606-8502, Japan.
Nishino K; Graduate School of Biostudies, Kyoto University, Kyoto 606-8502, Japan.
Otsuka T; Department of Applied Chemistry and Biotechnology, Okayama University of Science, Okayama 700-0005, Japan.
Irie K; Graduate School of Agriculture, Kyoto University, Kyoto 606-8502, Japan.
Nagao M; Graduate School of Biostudies, Kyoto University, Kyoto 606-8502, Japan.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 May 19; Vol. 28 (10). Date of Electronic Publication: 2023 May 19.
Typ publikacji:
Journal Article
MeSH Terms:
Methanol*
Bone Resorption*
Humans ; Cathepsin K/metabolism ; Allosteric Site ; Kinetics ; Cathepsins/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3β Allosteric Modulators Addressed to Neurodegenerative Diseases.
Autorzy:
Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.
Borges RS; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil.
Santos KLB; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil.
Federico LB; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Francischini IAG; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Gomes SQ; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.
Barcelos MP; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Silva RC; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.
Santos CBR; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil.; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
Silva CHTP; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2021 Jul 31; Vol. 22 (15). Date of Electronic Publication: 2021 Jul 31.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Molecular Docking Simulation*
Glycogen Synthase Kinase 3 beta/*chemistry
Neuroprotective Agents/*pharmacology
Allosteric Regulation ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Glycogen Synthase Kinase 3 beta/antagonists & inhibitors ; Glycogen Synthase Kinase 3 beta/metabolism ; Humans ; Neuroprotective Agents/chemistry ; Protein Binding
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
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
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Allosteric Regulation of G-Protein-Coupled Receptors: From Diversity of Molecular Mechanisms to Multiple Allosteric Sites and Their Ligands.
Autorzy:
Shpakov AO; Sechenov Institute of Evolutionary Physiology and Biochemistry, Russian Academy of Sciences, 194223 St. Petersburg, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Mar 24; Vol. 24 (7). Date of Electronic Publication: 2023 Mar 24.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Allosteric Regulation*
Receptors, G-Protein-Coupled*/chemistry
Receptors, G-Protein-Coupled*/classification
Ligands ; Allosteric Site
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
From Deep Mutational Mapping of Allosteric Protein Landscapes to Deep Learning of Allostery and Hidden Allosteric Sites: Zooming in on "Allosteric Intersection" of Biochemical and Big Data Approaches.
Autorzy:
Verkhivker G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.; Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA 92618, USA.
Alshahrani M; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.
Gupta G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.
Xiao S; Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, TX 75275, USA.
Tao P; Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, TX 75275, USA.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Apr 24; Vol. 24 (9). Date of Electronic Publication: 2023 Apr 24.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Artificial Intelligence*
Deep Learning*
Allosteric Site ; Big Data ; Proteins/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Caffeic Acid Has Antiviral Activity against Ilhéus Virus In Vitro.
Autorzy:
Saivish MV; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.; Brazilian Biosciences National Laboratory, Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Campinas 13083-100, SP, Brazil.
Pacca CC; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.; Laboratório de Estudos Genômicos, Departamento de Biologia, Instituto de Biociências, Letras e Ciências Exatas, Universidade Estadual Paulista, São José do Rio Preto 15054-000, SP, Brazil.; Faceres Medical School, São José do Rio Preto 15090-000, SP, Brazil.
da Costa VG; Laboratório de Estudos Genômicos, Departamento de Biologia, Instituto de Biociências, Letras e Ciências Exatas, Universidade Estadual Paulista, São José do Rio Preto 15054-000, SP, Brazil.
de Lima Menezes G; Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, Natal 59072-970, RN, Brazil.; Unidade Especial de Ciências Exatas, Universidade Federal de Jataí, Jataí 75801-615, GO, Brazil.
da Silva RA; Unidade Especial de Ciências Exatas, Universidade Federal de Jataí, Jataí 75801-615, GO, Brazil.
Nebo L; Unidade Especial de Ciências Exatas, Universidade Federal de Jataí, Jataí 75801-615, GO, Brazil.
da Silva GCD; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
de Aguiar Milhim BHG; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
da Silva Teixeira I; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
Henrique T; Laboratório de Marcadores Moleculares e Bioinformática, Departamento de Biologia Molecular, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
Mistrão NFB; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
Hernandes VM; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
Zini N; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
de Carvalho AC; Brazilian Biosciences National Laboratory, Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Campinas 13083-100, SP, Brazil.
Fontoura MA; Brazilian Biosciences National Laboratory, Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Campinas 13083-100, SP, Brazil.
Rahal P; Laboratório de Estudos Genômicos, Departamento de Biologia, Instituto de Biociências, Letras e Ciências Exatas, Universidade Estadual Paulista, São José do Rio Preto 15054-000, SP, Brazil.
Sacchetto L; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.
Marques RE; Brazilian Biosciences National Laboratory, Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Campinas 13083-100, SP, Brazil.
Nogueira ML; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José do Rio Preto, São José do Rio Preto 15090-000, SP, Brazil.; Brazilian Biosciences National Laboratory, Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Campinas 13083-100, SP, Brazil.; Department of Pathology, The University of Texas Medical Branch, Galveston, TX 77555, USA.
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Źródło:
Viruses [Viruses] 2023 Feb 10; Vol. 15 (2). Date of Electronic Publication: 2023 Feb 10.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms:
Antiviral Agents*/pharmacology
Animals ; Humans ; Molecular Docking Simulation ; A549 Cells ; Allosteric Site
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structural dynamics and allostery of Rab proteins: strategies for drug discovery and design.
Autorzy:
Kumar AP; Department of Chemistry, College of Arts and Sciences, Khalifa University, Abu Dhabi, United Arab Emirates.; Research Unit in Bioinformatics, Department of Biochemistry and Microbiology, Rhodes University, South Africa.
Verma CS; Bioinformatics Institute, Agency for Science, Technology and Research, Singapore.; Department of Biological Sciences, National University of Singapore, Singapore.; School of Biological Sciences, Nanyang Technological University, Singapore.
Lukman S; Department of Chemistry, College of Arts and Sciences, Khalifa University, Abu Dhabi, United Arab Emirates.
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Źródło:
Briefings in bioinformatics [Brief Bioinform] 2021 Jan 18; Vol. 22 (1), pp. 270-287.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Allosteric Site*
Computational Biology/*methods
Drug Discovery/*methods
rab GTP-Binding Proteins/*chemistry
Animals ; Drug Design ; Humans ; rab GTP-Binding Proteins/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
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
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
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
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Wyświetlanie 1-20 z 1021

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