Temat: "Catalytic Domain" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Cyanide replaces substrate in obligate-ordered addition of nitric oxide to the non-heme mononuclear iron AvMDO active site.
Autorzy:: York NJ; Department of Chemistry and Biochemistry, University of Alabama, 250 Hackberry Lane, Tuscaloosa, AL, 35487, USA.
Lockart MM; Department of Chemistry and Biochemistry, Samford University, 800 Lakeshore Drive, Homewood, AL, 35229, USA.
Schmittou AN; Department of Chemistry and Biochemistry, University of Alabama, 250 Hackberry Lane, Tuscaloosa, AL, 35487, USA.
Pierce BS; Department of Chemistry and Biochemistry, University of Alabama, 250 Hackberry Lane, Tuscaloosa, AL, 35487, USA. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2023 Apr; Vol. 28 (3), pp. 285-299. Date of Electronic Publication: 2023 Feb 21.
Typ publikacji:: Journal Article; Research Support, N.I.H., Extramural
MeSH Terms:: Nitric Oxide*/chemistry
Dioxygenases*/metabolism
Animals ; Catalytic Domain ; Cyanides ; Cysteine Dioxygenase/chemistry ; Cysteine Dioxygenase/metabolism ; Sulfhydryl Compounds/chemistry ; Iron ; Oxygen/chemistry ; Mammals/metabolism

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Skocz do pozycji: 2.

Tytuł:: Evolutionary insights into the active-site structures of the metallo-β-lactamase superfamily from a classification study with support vector machine.
Autorzy:: Wang L; College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, 730070, People's Republic of China.
Yang L; MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Institute of Theoretical and Simulation Chemistry, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150080, People's Republic of China.
Feng YL; Biomedical Research Center, College of Life Science and Engineering, Northwest Minzu University, Lanzhou, 730030, People's Republic of China.
Zhang H; Biomedical Research Center, College of Life Science and Engineering, Northwest Minzu University, Lanzhou, 730030, People's Republic of China. zhang_.; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2020 Oct; Vol. 25 (7), pp. 1023-1034. Date of Electronic Publication: 2020 Sep 18.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Catalytic Domain*
Computational Biology*
Evolution, Molecular*
Support Vector Machine*
beta-Lactamases/*chemistry
beta-Lactamases/*metabolism
Kinetics ; Models, Molecular ; beta-Lactamases/genetics

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Skocz do pozycji: 3.

Tytuł:: Structural perturbations of substrate binding and oxidation state changes in a lytic polysaccharide monooxygenase.
Autorzy:: Walton PH; Department of Chemistry, University of York, Heslington, York, YO10 5DD, UK. .
Davies GJ; Department of Chemistry, University of York, Heslington, York, YO10 5DD, UK.; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2022 Dec; Vol. 27 (8), pp. 705-713. Date of Electronic Publication: 2022 Oct 08.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Mixed Function Oxygenases*/chemistry
Tryptophan*/metabolism
Polysaccharides/metabolism ; Oxidation-Reduction ; Catalytic Domain ; Substrate Specificity

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Skocz do pozycji: 4.

Tytuł:: miR-200a-3p Regulates PRKACB and Participates in Aluminium-Induced Tau Phosphorylation in PC12 Cells.
Autorzy:: Li H; Department of Occupational Health, School of Public Health, Jining Medical University, Jining, 272067, Shandong, China.; Department of Occupational Health, School of Public Health, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.; Key Lab of Environmental Hazard and Health of Shanxi Province, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.; Key Lab of Cellular Physiology of Education Ministry, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.
Liu Q; Department of Occupational Health, School of Public Health, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.
Zhang Q; Department of Occupational Health, School of Public Health, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.; Department of Occupational Health, School of Public Health, Xuzhou Medical University, Xuzhou, 221000, Jiangsu, China.; Key Lab of Environmental Hazard and Health of Shanxi Province, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.
Xue X; Department of Occupational Health, School of Public Health, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.
Zhang J; Department of Occupational Health, School of Public Health, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.; Key Lab of Environmental Hazard and Health of Shanxi Province, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.; Key Lab of Cellular Physiology of Education Ministry, Shanxi Medical University, Taiyuan, 030001, Shanxi, China.
Zhang J; Department of Occupational Health, School of Public Health, Jining Medical University, Jining, 272067, Shandong, China.; Department of Occupational Health, School of Public Health, Binzhou Medical University, Binzhou, 256600, Shandong, China.
Lin L; Department of Occupational Health, School of Public Health, Jining Medical University, Jining, 272067, Shandong, China.
Niu Q; Department of Occupational Health, School of Public Health, Shanxi Medical University, Taiyuan, 030001, Shanxi, China. .; Department of Occupational Health, School of Public Health, Xuzhou Medical University, Xuzhou, 221000, Jiangsu, China. .; Key Lab of Environmental Hazard and Health of Shanxi Province, Shanxi Medical University, Taiyuan, 030001, Shanxi, China. .; Key Lab of Cellular Physiology of Education Ministry, Shanxi Medical University, Taiyuan, 030001, Shanxi, China. .; Pokaż więcej
Źródło:: Neurotoxicity research [Neurotox Res] 2022 Dec; Vol. 40 (6), pp. 1963-1978. Date of Electronic Publication: 2022 Dec 02.
Typ publikacji:: Journal Article
MeSH Terms:: Aluminum*/toxicity
MicroRNAs*/metabolism
Rats ; Animals ; Humans ; PC12 Cells ; Phosphorylation ; tau Proteins/genetics ; tau Proteins/metabolism ; Protein Kinases/metabolism ; Catalytic Domain ; Cyclic AMP Response Element-Binding Protein/metabolism ; Cyclic AMP-Dependent Protein Kinase Catalytic Subunits/genetics ; Cyclic AMP-Dependent Protein Kinase Catalytic Subunits/metabolism

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Skocz do pozycji: 5.

Tytuł:: Maturation of the [Ni-4Fe-4S] active site of carbon monoxide dehydrogenases.
Autorzy:: Merrouch M; Aix-Marseille Université, CNRS, BIP UMR 7281, Institut de Microbiologie de la Méditerranée, 31 Chemin J. Aiguier, 13402, Marseille Cedex 20, France.
Benvenuti M; Aix-Marseille Université, CNRS, BIP UMR 7281, Institut de Microbiologie de la Méditerranée, 31 Chemin J. Aiguier, 13402, Marseille Cedex 20, France.
Lorenzi M; Aix-Marseille Université, CNRS, BIP UMR 7281, Institut de Microbiologie de la Méditerranée, 31 Chemin J. Aiguier, 13402, Marseille Cedex 20, France.
Léger C; Aix-Marseille Université, CNRS, BIP UMR 7281, Institut de Microbiologie de la Méditerranée, 31 Chemin J. Aiguier, 13402, Marseille Cedex 20, France.
Fourmond V; Aix-Marseille Université, CNRS, BIP UMR 7281, Institut de Microbiologie de la Méditerranée, 31 Chemin J. Aiguier, 13402, Marseille Cedex 20, France.
Dementin S; Aix-Marseille Université, CNRS, BIP UMR 7281, Institut de Microbiologie de la Méditerranée, 31 Chemin J. Aiguier, 13402, Marseille Cedex 20, France. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2018 Jun; Vol. 23 (4), pp. 613-620. Date of Electronic Publication: 2018 Feb 14.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't; Review
MeSH Terms:: Catalytic Domain*
Iron*
Nickel*
Sulfur*
Aldehyde Oxidoreductases/*chemistry
Aldehyde Oxidoreductases/*metabolism
Multienzyme Complexes/*chemistry
Multienzyme Complexes/*metabolism

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Skocz do pozycji: 6.

Tytuł:: Learning epistatic interactions from sequence-activity data to predict enantioselectivity.
Autorzy:: Zaugg J; School of Chemistry and Molecular Biosciences, University of Queensland, St Lucia, QLD, 4072, Australia. .
Gumulya Y; School of Chemistry and Molecular Biosciences, University of Queensland, St Lucia, QLD, 4072, Australia.
Malde AK; School of Chemistry and Molecular Biosciences, University of Queensland, St Lucia, QLD, 4072, Australia.
Bodén M; School of Chemistry and Molecular Biosciences, University of Queensland, St Lucia, QLD, 4072, Australia. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2017 Dec; Vol. 31 (12), pp. 1085-1096. Date of Electronic Publication: 2017 Dec 12.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Catalytic Domain*
Epoxide Hydrolases*
Models, Molecular*
Aspergillus niger/enzymology ; Fungal Proteins ; Mutation ; Structure-Activity Relationship ; Substrate Specificity

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Skocz do pozycji: 7.

Tytuł:: Nitrite reductase activity within an antiparallel de novo scaffold.
Autorzy:: Koebke KJ; Department of Chemistry, University of Michigan, Ann Arbor, MI, USA.
Tebo AG; Program in Chemical Biology, University of Michigan, Ann Arbor, MI, USA.; Janelia Research Campus, Howard Hughes Medical Institute, Ashburn, VA, USA.
Manickas EC; Department of Chemistry, University of Michigan, Ann Arbor, MI, USA.
Deb A; Department of Chemistry, University of Michigan, Ann Arbor, MI, USA.
Penner-Hahn JE; Department of Chemistry, University of Michigan, Ann Arbor, MI, USA.; Department of Biophysics, University of Michigan, Ann Arbor, MI, USA.
Pecoraro VL; Department of Chemistry, University of Michigan, Ann Arbor, MI, USA. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2021 Oct; Vol. 26 (7), pp. 855-862. Date of Electronic Publication: 2021 Sep 06.
Typ publikacji:: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:: Copper*
Nitrite Reductases*/metabolism
Binding Sites ; Catalytic Domain ; Electron Transport

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Skocz do pozycji: 8.

Tytuł:: A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2.
Autorzy:: Lizana I; Grupo QTC, Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile.; Millennium Nucleus on Catalytic Processes Towards Sustainable Chemistry, 4070386, Santiago, Chile.
Uribe EA; Departamento de Bioquímica y Biología Molecular, Facultad de Ciencias Biológicas, Universidad de Concepción, Concepción, Chile.
Delgado EJ; Grupo QTC, Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, Concepción, Chile. .; Millennium Nucleus on Catalytic Processes Towards Sustainable Chemistry, 4070386, Santiago, Chile. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Sep; Vol. 35 (9), pp. 943-952. Date of Electronic Publication: 2021 Jul 08.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Anti-Bacterial Agents/*chemistry
Azabicyclo Compounds/*chemistry
Klebsiella pneumoniae/*enzymology
beta-Lactamase Inhibitors/*chemistry
beta-Lactamases/*metabolism
Acylation ; Amino Acid Sequence ; Anti-Bacterial Agents/pharmacology ; Azabicyclo Compounds/pharmacology ; Catalytic Domain ; Molecular Dynamics Simulation ; Protein Binding ; Protein Conformation ; Thermodynamics ; beta-Lactamase Inhibitors/pharmacology

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Skocz do pozycji: 9.

Tytuł:: Identification of a copper ion recognition peptide sequence in the subunit II of cytochrome c oxidase: a combined theoretical and experimental study.
Autorzy:: Dutta Gupta D; Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai, 400 005, India.
Mandal I; Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai, 400 005, India.
Nayak C; Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085, India.
Jha SN; Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085, India.
Bhattacharyya D; Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085, India.
Venkatramani R; Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai, 400 005, India. .
Mazumdar S; Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai, 400 005, India. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2021 Jun; Vol. 26 (4), pp. 411-425. Date of Electronic Publication: 2021 Apr 29.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Copper/*chemistry
Electron Transport Complex IV/*metabolism
Catalytic Domain ; Copper/metabolism ; Electron Transport Complex IV/genetics ; Hydrogen-Ion Concentration ; Models, Molecular ; Molecular Dynamics Simulation ; Protein Conformation ; Protein Subunits

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Skocz do pozycji: 10.

Tytuł:: Critical evaluation of a crystal structure of nitrogenase with bound N 2 ligands.
Autorzy:: Bergmann J; Department of Theoretical Chemistry, Lund University, Chemical Centre, P. O. Box 124, 221 00, Lund, Sweden.
Oksanen E; European Spallation Source ESS ERIC, Lund, Sweden.
Ryde U; Department of Theoretical Chemistry, Lund University, Chemical Centre, P. O. Box 124, 221 00, Lund, Sweden. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2021 May; Vol. 26 (2-3), pp. 341-353. Date of Electronic Publication: 2021 Mar 13.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Nitrogen/*metabolism
Nitrogenase/*chemistry
Nitrogenase/*metabolism
Catalytic Domain ; Crystallography, X-Ray ; Ligands ; Models, Molecular

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Skocz do pozycji: 11.

Tytuł:: Exploring second coordination sphere effects in nitric oxide synthase.
Autorzy:: McQuarters AB; Department of Chemistry, University of Michigan, Ann Arbor, MI, 48109, USA.; Department of Biophysics, University of Michigan, Ann Arbor, MI, 48109, USA.
Speelman AL; Department of Chemistry, University of Michigan, Ann Arbor, MI, 48109, USA.; Department of Biophysics, University of Michigan, Ann Arbor, MI, 48109, USA.
Chen L; College of Pharmacy, University of New Mexico, Albuquerque, NM, 87131, USA.
Elmore BO; College of Pharmacy, University of New Mexico, Albuquerque, NM, 87131, USA.
Fan W; College of Pharmacy, University of New Mexico, Albuquerque, NM, 87131, USA.
Feng C; College of Pharmacy, University of New Mexico, Albuquerque, NM, 87131, USA.
Lehnert N; Department of Chemistry, University of Michigan, Ann Arbor, MI, 48109, USA. .; Department of Biophysics, University of Michigan, Ann Arbor, MI, 48109, USA. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2016 Dec; Vol. 21 (8), pp. 997-1008. Date of Electronic Publication: 2016 Sep 29.
Typ publikacji:: Journal Article
MeSH Terms:: Catalytic Domain*
Coordination Complexes/*chemistry
Cysteine/*chemistry
Iron/*chemistry
Nitric Oxide Synthase Type I/*chemistry
Animals ; Binding Sites/genetics ; Circular Dichroism/methods ; Coordination Complexes/metabolism ; Cysteine/genetics ; Cysteine/metabolism ; Cytochrome P-450 Enzyme System/chemistry ; Cytochrome P-450 Enzyme System/genetics ; Cytochrome P-450 Enzyme System/metabolism ; Heme/chemistry ; Heme/metabolism ; Hydrogen Bonding ; Iron/metabolism ; Ligands ; Models, Molecular ; Mutation ; Nitric Oxide/chemistry ; Nitric Oxide/metabolism ; Nitric Oxide Synthase Type I/genetics ; Nitric Oxide Synthase Type I/metabolism ; Oxidation-Reduction ; Rats ; Spectrophotometry ; Static Electricity ; Thermodynamics

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Skocz do pozycji: 12.

Tytuł:: A computer-aided approach to identify novel Leishmania major protein disulfide isomerase inhibitors for treatment of leishmaniasis.
Autorzy:: Ben Khalaf N; Department of Life Sciences, Health Biotechnology Program, College of Graduates Studies, King Fahd Chair for Health Biotechnology, Arabian Gulf University, Road 2904 Building 293, Manama, 329, Kingdom of Bahrain. .
Pham S; Center for Global Health, University of New Mexico Health Sciences Center, Albuquerque, NM, USA.
Romeo G; Department of Drug Sciences, University of Catania, V.le A. Doria 6, 95125, Catania, Italy.
Abdelghany S; Department of Molecular Medicine, Princess Al-Jawhara Center for Genetics and Inherited Diseases, College of Medicine and Medical Sciences, Arabian Gulf University, Manama, Bahrain.
Intagliata S; Department of Drug Sciences, University of Catania, V.le A. Doria 6, 95125, Catania, Italy.
Sedillo P; Center for Global Health, University of New Mexico Health Sciences Center, Albuquerque, NM, USA.
Salerno L; Department of Drug Sciences, University of Catania, V.le A. Doria 6, 95125, Catania, Italy.
Gonzales J; Center for Global Health, University of New Mexico Health Sciences Center, Albuquerque, NM, USA.
Fathallah DM; Department of Life Sciences, Health Biotechnology Program, College of Graduates Studies, King Fahd Chair for Health Biotechnology, Arabian Gulf University, Road 2904 Building 293, Manama, 329, Kingdom of Bahrain.
Perkins DJ; Center for Global Health, University of New Mexico Health Sciences Center, Albuquerque, NM, USA.
Hurwitz I; Center for Global Health, University of New Mexico Health Sciences Center, Albuquerque, NM, USA.
Pittalà V; Department of Drug Sciences, University of Catania, V.le A. Doria 6, 95125, Catania, Italy.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Mar; Vol. 35 (3), pp. 297-314. Date of Electronic Publication: 2021 Feb 22.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Anti-Infective Agents/*chemical synthesis
Enzyme Inhibitors/*chemistry
Hexachlorophene/*chemical synthesis
Leishmania major/*enzymology
Leishmaniasis/*drug therapy
Protein Disulfide-Isomerases/*antagonists & inhibitors
Small Molecule Libraries/*chemical synthesis
Anti-Infective Agents/pharmacology ; Catalytic Domain ; Computer-Aided Design ; Drug Design ; Enzyme Inhibitors/pharmacology ; Hexachlorophene/pharmacology ; Humans ; Molecular Docking Simulation ; Protein Binding ; Protein Conformation ; Small Molecule Libraries/pharmacology ; Structure-Activity Relationship

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Skocz do pozycji: 13.

Tytuł:: An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets.
Autorzy:: Olson B; Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA.; Department of Biology and Chemistry, County College of Morris, 214 Center Grove Rd, Randolph, NJ, 07869, USA.
Cruz A; Lehman College Department of Chemistry, 205 W Bedford Park Blvd, Bronx, NY, 10468, USA.; Ph.D. Program in Chemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA.
Chen L; Lehman College Department of Chemistry, 205 W Bedford Park Blvd, Bronx, NY, 10468, USA.; Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA.
Ghattas M; Lehman College Department of Chemistry, 205 W Bedford Park Blvd, Bronx, NY, 10468, USA.; Ph.D. Program in Chemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA.
Ji Y; Lehman College Department of Chemistry, 205 W Bedford Park Blvd, Bronx, NY, 10468, USA.; Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA.
Huang K; Lehman College Department of Chemistry, 205 W Bedford Park Blvd, Bronx, NY, 10468, USA.; Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA.
Ayoub S Jr; Department of Chemistry and Biochemistry, California State University, Northridge, 18111 Nordhoff Street, Northridge, CA, 91330, USA.
Luchko T; Department of Physics and Astronomy, Center for Biological Physics, California State University, Northridge, 18111 Nordhoff Street, Northridge, CA, 91330, USA.
McKay DJ; Ventus Therapeutics, Frederick-Banting, Montreal, QC, H9S 2A1, Canada.
Kurtzman T; Lehman College Department of Chemistry, 205 W Bedford Park Blvd, Bronx, NY, 10468, USA. .; Ph.D. Program in Chemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA. .; Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, 365 5th Avenue, New York, NY, 10016, USA. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Dec; Vol. 34 (12), pp. 1219-1228. Date of Electronic Publication: 2020 Sep 12.
Typ publikacji:: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:: Drug Design*
Drug Evaluation, Preclinical*
Models, Chemical*
Molecular Dynamics Simulation*
Molecular Targeted Therapy*
Pandemics*
Thermodynamics*
Antiviral Agents/*pharmacology
Betacoronavirus/*drug effects
Coronavirus Infections/*drug therapy
Pneumonia, Viral/*drug therapy
Viral Nonstructural Proteins/*drug effects
Antiviral Agents/chemistry ; Betacoronavirus/chemistry ; Binding Sites ; COVID-19 ; Catalytic Domain ; Humans ; Ligands ; Models, Molecular ; Protein Conformation ; SARS-CoV-2 ; Small Molecule Libraries ; Structure-Activity Relationship ; Viral Nonstructural Proteins/chemistry ; Water ; COVID-19 Drug Treatment

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Skocz do pozycji: 14.

Tytuł:: The model structure of the copper-dependent ammonia monooxygenase.
Autorzy:: Musiani F; Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Viale G. Fanin 40, 40127, Bologna, Italy. .
Broll V; Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Viale G. Fanin 40, 40127, Bologna, Italy.
Evangelisti E; Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Viale G. Fanin 40, 40127, Bologna, Italy.
Ciurli S; Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Viale G. Fanin 40, 40127, Bologna, Italy. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2020 Oct; Vol. 25 (7), pp. 995-1007. Date of Electronic Publication: 2020 Sep 14.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Copper/*metabolism
Oxidoreductases/*metabolism
Biocatalysis ; Catalytic Domain ; Nitrogen/metabolism ; Oxidoreductases/chemistry

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Skocz do pozycji: 15.

Tytuł:: An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzyme.
Autorzy:: Borioni JL; INFIQC-CONICET, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA, Córdoba, Argentina. .
Cavallaro V; INQUISUR-CONICET, Departamento de Química, Universidad Nacional del Sur, B8000CPB, Bahía Blanca, Argentina.
Pierini AB; INFIQC-CONICET, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA, Córdoba, Argentina.
Murray AP; INQUISUR-CONICET, Departamento de Química, Universidad Nacional del Sur, B8000CPB, Bahía Blanca, Argentina.
Peñéñory AB; INFIQC-CONICET, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA, Córdoba, Argentina.
Puiatti M; INFIQC-CONICET, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA, Córdoba, Argentina.
García ME; IMBIV-CONICET, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA, Córdoba, Argentina.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Oct; Vol. 34 (10), pp. 1079-1090. Date of Electronic Publication: 2020 Jul 07.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Acetylcholinesterase/*chemistry
Cholinesterase Inhibitors/*pharmacology
Steroids/*pharmacology
Triterpenes/*pharmacology
Catalytic Domain ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protein Conformation ; Structure-Activity Relationship

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Skocz do pozycji: 16.

Tytuł:: Novel phosphatidylinositol 4-kinases III beta (PI4KIIIβ) inhibitors discovered by virtual screening using free energy models.
Autorzy:: Colodette NM; LASSBio - Laboratório de Avaliação e Síntese de Substâncias Bioativas, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Avenida Carlos Chagas Filho 373, Rio de Janeiro, RJ, ZIP 21941-910, Brazil.; Programa de Pós-Graduação em Farmacologia e Química Medicinal, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Rio de Janeiro, RJ, Brazil.
Franco LS; LASSBio - Laboratório de Avaliação e Síntese de Substâncias Bioativas, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Avenida Carlos Chagas Filho 373, Rio de Janeiro, RJ, ZIP 21941-910, Brazil.; Programa de Pós-Graduação em Farmacologia e Química Medicinal, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Rio de Janeiro, RJ, Brazil.
Maia RC; LASSBio - Laboratório de Avaliação e Síntese de Substâncias Bioativas, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Avenida Carlos Chagas Filho 373, Rio de Janeiro, RJ, ZIP 21941-910, Brazil.
Fokoue HH; LASSBio - Laboratório de Avaliação e Síntese de Substâncias Bioativas, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Avenida Carlos Chagas Filho 373, Rio de Janeiro, RJ, ZIP 21941-910, Brazil.
Sant'Anna CMR; LASSBio - Laboratório de Avaliação e Síntese de Substâncias Bioativas, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Avenida Carlos Chagas Filho 373, Rio de Janeiro, RJ, ZIP 21941-910, Brazil.; Departamento de Química Fundamental, Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Rodovia BR465, km 7, Seropédica, RJ, ZIP 23897-000, Brazil.
Barreiro EJ; LASSBio - Laboratório de Avaliação e Síntese de Substâncias Bioativas, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Avenida Carlos Chagas Filho 373, Rio de Janeiro, RJ, ZIP 21941-910, Brazil. .; Programa de Pós-Graduação em Farmacologia e Química Medicinal, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Rio de Janeiro, RJ, Brazil. .; Programa de Pesquisas em Desenvolvimento de Fármacos, Instituto de Ciências Biomédicas, Universidade Federal do Rio de Janeiro, CCS, Cidade Universitária, Rio de Janeiro, RJ, Brazil. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Oct; Vol. 34 (10), pp. 1091-1103. Date of Electronic Publication: 2020 Jun 30.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Drug Evaluation, Preclinical/*methods
Enzyme Inhibitors/*chemistry
Enzyme Inhibitors/*pharmacology
Phosphotransferases (Alcohol Group Acceptor)/*antagonists & inhibitors
Phosphotransferases (Alcohol Group Acceptor)/*metabolism
Binding Sites ; Catalytic Domain ; Hydrogen Bonding ; Ligands ; Models, Molecular ; Phosphotransferases (Alcohol Group Acceptor)/chemistry ; Small Molecule Libraries/chemistry ; Small Molecule Libraries/pharmacology

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Skocz do pozycji: 17.

Tytuł:: Development of an improved Amplex Red peroxidation activity assay for screening cytochrome P450 variants and identification of a novel mutant of the thermophilic CYP119.
Autorzy:: Başlar MS; Department of Bioengineering, İzmir Institute of Technology, Gülbahçe, Urla, Izmir, Turkey.
Sakallı T; Program in Biotechnology and Bioengineering, İzmir Institute of Technology, Gülbahce, Urla, Izmir, Turkey.
Güralp G; Department of Bioengineering, İzmir Institute of Technology, Gülbahçe, Urla, Izmir, Turkey.
Kestevur Doğru E; Department of Bioengineering, İzmir Institute of Technology, Gülbahçe, Urla, Izmir, Turkey.
Haklı E; Program in Biotechnology and Bioengineering, İzmir Institute of Technology, Gülbahce, Urla, Izmir, Turkey.
Surmeli NB; Department of Bioengineering, İzmir Institute of Technology, Gülbahçe, Urla, Izmir, Turkey. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2020 Oct; Vol. 25 (7), pp. 949-962. Date of Electronic Publication: 2020 Sep 13.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Mutation*
Archaeal Proteins/*genetics
Archaeal Proteins/*metabolism
Cytochrome P-450 Enzyme System/*genetics
Cytochrome P-450 Enzyme System/*metabolism
Oxazines/*metabolism
Archaeal Proteins/chemistry ; Catalytic Domain ; Cytochrome P-450 Enzyme System/chemistry ; Heme/metabolism ; Hydrogen Peroxide/metabolism ; Oxidation-Reduction

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Skocz do pozycji: 18.

Tytuł:: Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement.
Autorzy:: Cao L; Department of Theoretical Chemistry, Chemical Centre, Lund University, P. O. Box 124, 221 00, Lund, Sweden.
Caldararu O; Department of Theoretical Chemistry, Chemical Centre, Lund University, P. O. Box 124, 221 00, Lund, Sweden.
Ryde U; Department of Theoretical Chemistry, Chemical Centre, Lund University, P. O. Box 124, 221 00, Lund, Sweden. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2020 Sep; Vol. 25 (6), pp. 847-861. Date of Electronic Publication: 2020 Aug 27.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Nitrogen/*chemistry
Nitrogen Fixation/*physiology
Nitrogenase/*chemistry
Catalytic Domain ; Crystallization ; Ligands ; Models, Molecular ; Protein Conformation ; Quantum Theory ; Sulfur/chemistry

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Skocz do pozycji: 19.

Tytuł:: Exploring the gas access routes in a [NiFeSe] hydrogenase using crystals pressurized with krypton and oxygen.
Autorzy:: Zacarias S; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal.
Temporão A; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal.
Carpentier P; European Synchrotron Radiation Facility, Grenoble, France.; Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Laboratoire Chimie et Biologie des Métaux (LCBM), Université Grenoble Alpes, CNRS, CEA, Grenoble, France.
van der Linden P; Partnership for Soft Condensed Matter, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, CS 40220, 38043, Grenoble, France.
Pereira IAC; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal.
Matias PM; Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157, Oeiras, Portugal. .; iBET, Instituto de Biologia Experimental e Tecnológica, Apartado 12, 2780-901, Oeiras, Portugal. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2020 Sep; Vol. 25 (6), pp. 863-874. Date of Electronic Publication: 2020 Aug 31.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Desulfovibrio vulgaris/*enzymology
Hydrogenase/*chemistry
Krypton/*chemistry
Oxygen/*chemistry
Catalytic Domain ; Crystallography, X-Ray ; Hydrophobic and Hydrophilic Interactions ; Ligands ; Models, Molecular ; Protein Conformation

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Skocz do pozycji: 20.

Tytuł:: Computational exploration and experimental validation to identify a dual inhibitor of cholinesterase and amyloid-beta for the treatment of Alzheimer's disease.
Autorzy:: Tripathi MK; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, 221005, India.
Sharma P; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, 221005, India.
Tripathi A; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, 221005, India.
Tripathi PN; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, 221005, India.
Srivastava P; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, 221005, India.
Seth A; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, 221005, India.
Shrivastava SK; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, 221005, India. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Sep; Vol. 34 (9), pp. 983-1002. Date of Electronic Publication: 2020 Jun 03.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Drug Design*
Acetylcholinesterase/*chemistry
Alzheimer Disease/*drug therapy
Amyloid beta-Peptides/*antagonists & inhibitors
Butyrylcholinesterase/*chemistry
Cholinesterase Inhibitors/*pharmacology
Computational Biology/*methods
Catalytic Domain ; Cholinesterase Inhibitors/chemistry ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protein Aggregates

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