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Wyświetlanie 1-10 z 1021
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
Wyświetlanie 1-10 z 1021

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