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Tytuł :
Ophthalmic Drops with Nanoparticles Derived from a Natural Product for Treating Age-Related Macular Degeneration.
Autorzy :
Xin G; Laboratory of Ethnopharmacology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Zhang M; Department of Ophthalmology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Zhong Z; Laboratory of Ethnopharmacology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Tang L; Department of Ophthalmology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Feng Y; Department of Ophthalmology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Wei Z; Laboratory of Ethnopharmacology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Li S; Laboratory of Ethnopharmacology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Li Y; Laboratory of Ethnopharmacology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Zhang J; Tianjin University of Traditional Chinese Medicine, Tianjin 300193, P. R. China.
Zhang B; Tianjin University of Traditional Chinese Medicine, Tianjin 300193, P. R. China.
Zhang M; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, P. R. China.
Rowell N; Metrology Research Centre, National Research Council Canada, Ottawa, Ontario K1A 0R6, Canada.
Chen Z; Laboratory of Ethnopharmacology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
Niu H; College of Mathematics, Sichuan University, Chengdu, Sichuan 610065, P. R. China.
Yu K; Engineering Research Center in Biomaterials, Sichuan University, Chengdu, Sichuan 610065, P. R. China.
Huang W; Laboratory of Ethnopharmacology, West China School of Medicine, West China Hospital, Sichuan University, Chengdu, Sichuan 610041, P. R. China.
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Źródło :
ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2020 Dec 30; Vol. 12 (52), pp. 57710-57720. Date of Electronic Publication: 2020 Dec 15.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Targeted Therapy*
Biological Products/*chemistry
Macular Degeneration/*drug therapy
Nanoparticles/*chemistry
Ophthalmic Solutions/*chemistry
Ophthalmic Solutions/*pharmacology
Animals ; Autophagy/drug effects ; Cell Movement/drug effects ; Choroidal Neovascularization/complications ; Human Umbilical Vein Endothelial Cells/cytology ; Human Umbilical Vein Endothelial Cells/drug effects ; Humans ; Macaca mulatta ; Macular Degeneration/complications ; Macular Degeneration/pathology ; Models, Molecular ; Molecular Conformation ; Ophthalmic Solutions/therapeutic use
Czasopismo naukowe
Tytuł :
Driving integrative structural modeling with serial capture affinity purification.
Autorzy :
Liu X; Stowers Institute for Medical Research, Kansas City, MO 64110.
Zhang Y; Stowers Institute for Medical Research, Kansas City, MO 64110.
Wen Z; Stowers Institute for Medical Research, Kansas City, MO 64110.
Hao Y; Stowers Institute for Medical Research, Kansas City, MO 64110.
Banks CAS; Stowers Institute for Medical Research, Kansas City, MO 64110.
Lange JJ; Stowers Institute for Medical Research, Kansas City, MO 64110.
Slaughter BD; Stowers Institute for Medical Research, Kansas City, MO 64110.
Unruh JR; Stowers Institute for Medical Research, Kansas City, MO 64110.
Florens L; Stowers Institute for Medical Research, Kansas City, MO 64110.
Abmayr SM; Stowers Institute for Medical Research, Kansas City, MO 64110.
Workman JL; Stowers Institute for Medical Research, Kansas City, MO 64110.
Washburn MP; Stowers Institute for Medical Research, Kansas City, MO 64110; .; Department of Pathology and Laboratory Medicine, University of Kansas Medical Center, Kansas City, KS 66045.
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Źródło :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2020 Dec 15; Vol. 117 (50), pp. 31861-31870. Date of Electronic Publication: 2020 Nov 30.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms :
Models, Molecular*
Chromatography, Affinity/*methods
Mass Spectrometry/*methods
Cell Cycle Proteins/genetics ; Cell Cycle Proteins/isolation & purification ; Cell Cycle Proteins/metabolism ; Co-Repressor Proteins/genetics ; Co-Repressor Proteins/isolation & purification ; Co-Repressor Proteins/metabolism ; Feasibility Studies ; Fluorescent Dyes/chemistry ; HEK293 Cells ; Humans ; Intravital Microscopy ; Microtubule-Associated Proteins/genetics ; Microtubule-Associated Proteins/isolation & purification ; Microtubule-Associated Proteins/metabolism ; Molecular Imaging/methods ; Molecular Probes/chemistry ; Phosphoproteins/genetics ; Phosphoproteins/isolation & purification ; Phosphoproteins/metabolism ; Protein Binding ; Recombinant Proteins/genetics ; Recombinant Proteins/isolation & purification ; Recombinant Proteins/metabolism
Czasopismo naukowe
Tytuł :
Combining fragment docking with graph theory to improve ligand docking for homology model structures.
Autorzy :
Sarfaraz S; School of life sciences, University of Science and Technology of China, Hefei, 230026, Anhui, China.
Muneer I; School of life sciences, University of Science and Technology of China, Hefei, 230026, Anhui, China.
Liu H; School of life sciences, University of Science and Technology of China, Hefei, 230026, Anhui, China. .
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Źródło :
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Dec; Vol. 34 (12), pp. 1237-1259. Date of Electronic Publication: 2020 Oct 09.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Docking Simulation*
Pandemics*
Betacoronavirus/*enzymology
Coronavirus Infections/*drug therapy
Cysteine Endopeptidases/*drug effects
Pneumonia, Viral/*drug therapy
Viral Nonstructural Proteins/*drug effects
ATPases Associated with Diverse Cellular Activities/chemistry ; ATPases Associated with Diverse Cellular Activities/metabolism ; COVID-19 ; Coronavirus 3C Proteases ; Cysteine Endopeptidases/chemistry ; Cysteine Endopeptidases/metabolism ; Cytochrome P-450 Enzyme System/chemistry ; Cytochrome P-450 Enzyme System/metabolism ; DNA-Binding Proteins/chemistry ; DNA-Binding Proteins/metabolism ; Humans ; Ligands ; Models, Chemical ; Models, Molecular ; Molecular Chaperones/chemistry ; Molecular Chaperones/metabolism ; Peptide Fragments/chemistry ; Peptide Fragments/metabolism ; Protein Binding ; Protein Conformation ; Receptors, G-Protein-Coupled/chemistry ; Receptors, G-Protein-Coupled/metabolism ; SARS-CoV-2 ; Transcription Factors/chemistry ; Transcription Factors/metabolism ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism
Czasopismo naukowe
Tytuł :
Mobile loop dynamics in adenosyltransferase control binding and reactivity of coenzyme B 12 .
Autorzy :
Mascarenhas R; Department of Biological Chemistry, University of Michigan, Ann Arbor, MI 48109-0600.
Ruetz M; Department of Biological Chemistry, University of Michigan, Ann Arbor, MI 48109-0600.
McDevitt L; Department of Biological Chemistry, University of Michigan, Ann Arbor, MI 48109-0600.
Koutmos M; Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-0600.; Department of Biophysics, University of Michigan, Ann Arbor, MI 48109-0600.
Banerjee R; Department of Biological Chemistry, University of Michigan, Ann Arbor, MI 48109-0600; .
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Źródło :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2020 Dec 01; Vol. 117 (48), pp. 30412-30422. Date of Electronic Publication: 2020 Nov 16.
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 :
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Alkyl and Aryl Transferases/*chemistry
Alkyl and Aryl Transferases/*metabolism
Cobamides/*chemistry
Cobamides/*metabolism
Adenosine Triphosphate/chemistry ; Adenosine Triphosphate/metabolism ; Binding Sites ; Catalysis ; Catalytic Domain ; Kinetics ; Models, Biological ; Molecular Conformation ; Multiprotein Complexes ; Protein Binding ; Structure-Activity Relationship
Czasopismo naukowe
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. .
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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
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates.
Autorzy :
Kavitha K; Research Department of Microbiology, Sri Sankara Arts and Science College, Kanchipuram 631 561, India.
Sivakumar S; Research Department of Biochemistry, Sri Sankara Arts and Science College, Kanchipuram 631 561, India.
Ramesh B; Research Department of Biotechnology, Sri Sankara Arts and Science College, Kanchipuram 631 561, India. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Dec; Vol. 267, pp. 106478. Date of Electronic Publication: 2020 Sep 22.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
COVID-19/*drug therapy
Coronavirus M Proteins/*chemistry
Protease Inhibitors/*chemistry
Pyrimidines/*chemistry
SARS-CoV-2/*enzymology
Triazoles/*chemistry
Amino Acid Sequence ; Binding Sites ; COVID-19/pathology ; COVID-19/virology ; Catalytic Domain ; Coronavirus M Proteins/metabolism ; Crystallography, X-Ray ; Humans ; Molecular Docking Simulation ; Prodrugs/chemistry ; Prodrugs/metabolism ; Protease Inhibitors/metabolism ; Protein Binding ; Pyrimidines/metabolism ; SARS-CoV-2/isolation & purification ; Sequence Alignment ; Thermodynamics ; Triazoles/metabolism
Czasopismo naukowe
Tytuł :
Implication of SARS-CoV-2 evolution in the sensitivity of RT-qPCR diagnostic assays.
Autorzy :
Osório NS; Life and Health Sciences Research Institute, School of Medicine, University of Minho, Braga 4710-057, Portugal. Electronic address: .
Correia-Neves M; Life and Health Sciences Research Institute, School of Medicine, University of Minho, Braga 4710-057, Portugal.
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Źródło :
The Lancet. Infectious diseases [Lancet Infect Dis] 2021 Feb; Vol. 21 (2), pp. 166-167. Date of Electronic Publication: 2020 May 28.
Typ publikacji :
Letter
MeSH Terms :
Evolution, Molecular*
Real-Time Polymerase Chain Reaction*/methods
Real-Time Polymerase Chain Reaction*/standards
COVID-19/*diagnosis
COVID-19/*virology
SARS-CoV-2/*genetics
Genome, Viral ; Humans ; Molecular Diagnostic Techniques/methods ; Molecular Diagnostic Techniques/standards ; RNA, Viral ; Sensitivity and Specificity
Opinia redakcyjna
Tytuł :
Insights on 3D Structures of Potential Drug-targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular Docking.
Autorzy :
Fernandes MS; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
da Silva FS; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
Freitas ACSG; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
de Melo EB; Department of Pharmacy, State University of West Paraná (UNIOESTE)., Universitária Street 2069, 85819-110, Cascavel-PR, Brazil.
Trossini GHG; Department of Pharmacy, University of São Paulo (USP)., Lineu Prestes Avenue 580, 05508-900, São Paulo-SP, Brazil.
Paula FR; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
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Źródło :
Molecular informatics [Mol Inform] 2021 Feb; Vol. 40 (2), pp. e2000096. Date of Electronic Publication: 2020 Oct 20.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Docking Simulation*
COVID-19/*virology
SARS-CoV-2/*drug effects
Antiviral Agents/pharmacology ; COVID-19/drug therapy ; Catalytic Domain ; Computer Simulation ; Coronavirus Nucleocapsid Proteins/chemistry ; Drug Design ; Humans ; Ligands ; Models, Molecular ; Phosphoproteins/chemistry ; Protein Binding ; Protein Conformation ; SARS-CoV-2/chemistry ; Spike Glycoprotein, Coronavirus/chemistry ; Viral Matrix Proteins/chemistry
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model.
Autorzy :
Liang JW; School of Pharmacy, China Medical University, Shen Yang, China.
Wang MY; School of Pharmacy, China Medical University, Shen Yang, China.
Wang S; School of Pharmacy, China Medical University, Shen Yang, China.
Li SL; School of Pharmacy, China Medical University, Shen Yang, China.
Li WQ; School of Pharmacy, China Medical University, Shen Yang, China.
Meng FH; School of Pharmacy, China Medical University, Shen Yang, China.
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Źródło :
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2020 Dec; Vol. 35 (1), pp. 235-244.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Support Vector Machine*
Antineoplastic Agents/*analysis
Antineoplastic Agents/*pharmacology
Cyclin-Dependent Kinase 2/*antagonists & inhibitors
Protein Kinase Inhibitors/*analysis
Protein Kinase Inhibitors/*pharmacology
A549 Cells ; Antineoplastic Agents/chemistry ; Cell Proliferation/drug effects ; Cyclin-Dependent Kinase 2/metabolism ; Dose-Response Relationship, Drug ; Drug Evaluation, Preclinical ; Drug Screening Assays, Antitumor ; HCT116 Cells ; Humans ; Molecular Structure ; Protein Kinase Inhibitors/chemistry ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Structural basis for polarized elongation of actin filaments.
Autorzy :
Zsolnay V; Graduate Program in Biophysical Sciences, University of Chicago, Chicago, IL 60637.
Katkar HH; Department of Chemistry, University of Chicago, Chicago, IL 60637.; Institute for Biophysical Dynamics, University of Chicago, Chicago, IL 60637.; James Franck Institute, University of Chicago, Chicago, IL 60637.
Chou SZ; Department of Molecular, Cellular and Developmental Biology, Yale University, New Haven, CT 06520-8103.
Pollard TD; Department of Molecular, Cellular and Developmental Biology, Yale University, New Haven, CT 06520-8103.; Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06520-8103.; Department of Cell Biology, Yale University, New Haven, CT 06520-8103.
Voth GA; Department of Chemistry, University of Chicago, Chicago, IL 60637; .; Institute for Biophysical Dynamics, University of Chicago, Chicago, IL 60637.; James Franck Institute, University of Chicago, Chicago, IL 60637.
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Źródło :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2020 Dec 01; Vol. 117 (48), pp. 30458-30464. Date of Electronic Publication: 2020 Nov 16.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Models, Molecular*
Protein Conformation*
Actin Cytoskeleton/*chemistry
Actins/*chemistry
Adenosine Diphosphate/chemistry ; Adenosine Triphosphate/chemistry ; Binding Sites ; Molecular Dynamics Simulation ; Protein Binding ; Protein Multimerization ; Protein Subunits
Czasopismo naukowe
Tytuł :
Synthesis, in vitro enzyme activity and molecular docking studies of new benzylamine-sulfonamide derivatives as selective MAO-B inhibitors.
Autorzy :
Sağlık BN; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.; Doping and Narcotic Compounds Analysis Laboratory, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
Osmaniye D; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.; Doping and Narcotic Compounds Analysis Laboratory, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
Acar Çevik U; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.; Doping and Narcotic Compounds Analysis Laboratory, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
Levent S; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.; Doping and Narcotic Compounds Analysis Laboratory, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
Kaya Çavuşoğlu B; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Zonguldak Bülent Ecevit University, Zonguldak, Turkey.
Atlı Eklioğlu Ö; Department of Pharmaceutical Toxicology, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
Özkay Y; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.; Doping and Narcotic Compounds Analysis Laboratory, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
Koparal AS; Open Education Faculty, Anadolu University, Eskişehir, Turkey.
Kaplancıklı ZA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
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Źródło :
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2020 Dec; Vol. 35 (1), pp. 1422-1432.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Benzylamines/*pharmacology
Monoamine Oxidase/*metabolism
Monoamine Oxidase Inhibitors/*pharmacology
Sulfanilamide/*pharmacology
Animals ; Benzylamines/chemistry ; Dose-Response Relationship, Drug ; Humans ; Mice ; Molecular Structure ; Monoamine Oxidase Inhibitors/chemical synthesis ; Monoamine Oxidase Inhibitors/chemistry ; NIH 3T3 Cells ; Structure-Activity Relationship ; Sulfanilamide/chemistry
Czasopismo naukowe
Tytuł :
Single-molecule and in silico dissection of the interaction between Polycomb repressive complex 2 and chromatin.
Autorzy :
Leicher R; Laboratory of Nanoscale Biophysics and Biochemistry, The Rockefeller University, New York, NY 10065.; Tri-Institutional PhD Program in Chemical Biology, New York, NY 10065.
Ge EJ; Department of Chemistry, Princeton University, Princeton, NJ 08544.
Lin X; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139.
Reynolds MJ; Laboratory of Structural Biophysics and Mechanobiology, The Rockefeller University, New York, NY 10065.
Xie W; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139.
Walz T; Laboratory of Molecular Electron Microscopy, The Rockefeller University, New York, NY 10065.
Zhang B; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139; .
Muir TW; Department of Chemistry, Princeton University, Princeton, NJ 08544.
Liu S; Laboratory of Nanoscale Biophysics and Biochemistry, The Rockefeller University, New York, NY 10065; .
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Źródło :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2020 Dec 01; Vol. 117 (48), pp. 30465-30475. Date of Electronic Publication: 2020 Nov 18.
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 :
Models, Molecular*
Chromatin/*chemistry
Chromatin/*metabolism
Polycomb Repressive Complex 2/*chemistry
Polycomb Repressive Complex 2/*metabolism
Chromatin/genetics ; Epigenesis, Genetic ; Heterochromatin/genetics ; Histones/metabolism ; Humans ; Methylation ; Models, Biological ; Molecular Dynamics Simulation ; Mutation ; Nucleosomes ; Protein Binding ; Protein Conformation ; Single Molecule Imaging/methods ; Spectrum Analysis ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.
Autorzy :
Belhassan A; Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco.
En-Nahli F; Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco.
Zaki H; Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco.
Lakhlifi T; Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco.
Bouachrine M; Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco; EST Khenifra, Sultan Moulay Sliman University, Benimellal, Morocco. Electronic address: .
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Źródło :
Life sciences [Life Sci] 2020 Dec 01; Vol. 262, pp. 118469. Date of Electronic Publication: 2020 Sep 18.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Coronavirus 3C Proteases/*antagonists & inhibitors
Imidazoles/*pharmacology
Protease Inhibitors/*pharmacology
SARS-CoV-2/*drug effects
SARS-CoV-2/*enzymology
Aminoquinolines/pharmacology ; Binding Sites/drug effects ; COVID-19/drug therapy ; Chloroquine/pharmacology ; Hydroxychloroquine/pharmacology ; Imidazoles/chemistry ; Molecular Structure ; Pandemics
Czasopismo naukowe
Tytuł :
Structure and binding properties of Pangolin-CoV spike glycoprotein inform the evolution of SARS-CoV-2.
Autorzy :
Wrobel AG; Structural Biology of Disease Processes Laboratory, Francis Crick Institute, NW1 1AT, London, UK. .
Benton DJ; Structural Biology of Disease Processes Laboratory, Francis Crick Institute, NW1 1AT, London, UK. .
Xu P; Structural Biology of Disease Processes Laboratory, Francis Crick Institute, NW1 1AT, London, UK.; Precision Medicine Center, The Seventh Affiliated Hospital, Sun Yat-sen University, Shenzhen, Guangdong, China.
Calder LJ; Structural Biology of Cells and Viruses Laboratory, Francis Crick Institute, NW1 1AT, London, UK.
Borg A; Structural Biology Science Technology Platform, Francis Crick Institute, NW1 1AT, London, UK.
Roustan C; Structural Biology Science Technology Platform, Francis Crick Institute, NW1 1AT, London, UK.
Martin SR; Structural Biology of Disease Processes Laboratory, Francis Crick Institute, NW1 1AT, London, UK.
Rosenthal PB; Structural Biology of Cells and Viruses Laboratory, Francis Crick Institute, NW1 1AT, London, UK.
Skehel JJ; Structural Biology of Disease Processes Laboratory, Francis Crick Institute, NW1 1AT, London, UK.
Gamblin SJ; Structural Biology of Disease Processes Laboratory, Francis Crick Institute, NW1 1AT, London, UK. .
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Źródło :
Nature communications [Nat Commun] 2021 Feb 05; Vol. 12 (1), pp. 837. Date of Electronic Publication: 2021 Feb 05.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Evolution, Molecular*
COVID-19/*prevention & control
SARS-CoV-2/*genetics
Spike Glycoprotein, Coronavirus/*genetics
Angiotensin-Converting Enzyme 2/metabolism ; Animals ; Binding, Competitive ; COVID-19/epidemiology ; COVID-19/virology ; Cryoelectron Microscopy ; Humans ; Models, Molecular ; Pandemics ; Pangolins/virology ; Protein Binding ; Protein Domains ; SARS-CoV-2/metabolism ; SARS-CoV-2/physiology ; Spike Glycoprotein, Coronavirus/chemistry ; Spike Glycoprotein, Coronavirus/metabolism
Czasopismo naukowe
Tytuł :
Electrokinetic Preseparation and Molecularly Imprinted Trapping for Highly Selective SERS Detection of Charged Phthalate Plasticizers.
Autorzy :
Yang Y; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, No. 100 Haiquan Road, Shanghai 201418, People's Republic of China.
Li Y; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, No. 100 Haiquan Road, Shanghai 201418, People's Republic of China.
Zhai W; Beijing Research Center for Agricultural Standards and Testing, Beijing Academy of Agricultural and Forestry Science, No. 9 Middle Road of Shuguanghuayuan, Haidian District, Beijing 100097, People's Republic of China.
Li X; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, No. 100 Haiquan Road, Shanghai 201418, People's Republic of China.
Li D; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, No. 100 Haiquan Road, Shanghai 201418, People's Republic of China.
Lin H; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, No. 100 Haiquan Road, Shanghai 201418, People's Republic of China.
Han S; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, No. 100 Haiquan Road, Shanghai 201418, People's Republic of China.
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Źródło :
Analytical chemistry [Anal Chem] 2021 Jan 19; Vol. 93 (2), pp. 946-955. Date of Electronic Publication: 2020 Nov 18.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Imprinting*
Phthalic Acids/*analysis
Plasticizers/*analysis
Gold/chemistry ; Indoles/chemistry ; Molecular Structure ; Nanoparticles/chemistry ; Particle Size ; Polymers/chemistry ; Spectrum Analysis, Raman ; Surface Properties
Czasopismo naukowe
Tytuł :
Evolution of the human mitochondrial ABCB7 [2Fe-2S](GS) 4 cluster exporter and the molecular mechanism of an E433K disease-causing mutation.
Autorzy :
Pearson SA; The Ohio State University Biophysics Program, The Ohio State University, 484 West 12thAvenue, Columbus, OH, 43210, United States.
Cowan JA; The Ohio State University Biophysics Program, The Ohio State University, 484 West 12thAvenue, Columbus, OH, 43210, United States; Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH, 43210, United States. Electronic address: https://chemistry.osu.edu/people/cowan.2.
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Źródło :
Archives of biochemistry and biophysics [Arch Biochem Biophys] 2021 Jan 15; Vol. 697, pp. 108661. Date of Electronic Publication: 2020 Nov 03.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural
MeSH Terms :
Evolution, Molecular*
Mutation*
ATP-Binding Cassette Transporters/*genetics
ATP-Binding Cassette Transporters/*metabolism
ATP-Binding Cassette Transporters/chemistry ; Adenosine Triphosphatases/metabolism ; Humans ; Kinetics ; Models, Molecular ; Protein Conformation
Czasopismo naukowe
Tytuł :
Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations.
Autorzy :
Carli M; Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136 Trieste, Italy.
Sormani G; Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136 Trieste, Italy.
Rodriguez A; The Abdus Salam International Centre for Theoretical Physics (ICTP), Str. Costiera, 11, 34151 Trieste, Italy.
Laio A; Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136 Trieste, Italy.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2021 Jan 14; Vol. 12 (1), pp. 65-72. Date of Electronic Publication: 2020 Dec 11.
Typ publikacji :
Journal Article
MeSH Terms :
COVID-19*
Molecular Dynamics Simulation*
Protease Inhibitors/*pharmacology
SARS-CoV-2/*metabolism
Viral Proteases/*chemistry
Viral Proteases/*metabolism
Binding Sites ; Humans ; Models, Molecular ; Protease Inhibitors/chemistry ; Protein Binding ; Protein Conformation
Czasopismo naukowe
Tytuł :
Structure of SARS-CoV-2 ORF8, a rapidly evolving immune evasion protein.
Autorzy :
Flower TG; Department of Molecular and Cell Biology, University of California, Berkeley, CA 94720.; California Institute for Quantitative Biosciences, University of California, Berkeley, CA 94720.
Buffalo CZ; Department of Molecular and Cell Biology, University of California, Berkeley, CA 94720.; California Institute for Quantitative Biosciences, University of California, Berkeley, CA 94720.
Hooy RM; Department of Molecular and Cell Biology, University of California, Berkeley, CA 94720.; California Institute for Quantitative Biosciences, University of California, Berkeley, CA 94720.
Allaire M; Molecular Biophysics & Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
Ren X; Department of Molecular and Cell Biology, University of California, Berkeley, CA 94720.; California Institute for Quantitative Biosciences, University of California, Berkeley, CA 94720.
Hurley JH; Department of Molecular and Cell Biology, University of California, Berkeley, CA 94720; .; California Institute for Quantitative Biosciences, University of California, Berkeley, CA 94720.; Molecular Biophysics & Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Źródło :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2021 Jan 12; Vol. 118 (2).
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 :
Molecular Structure*
SARS-CoV-2/*chemistry
Viral Proteins/*chemistry
Evolution, Molecular ; Immune Evasion
Czasopismo naukowe
Tytuł :
IMG/VR v3: an integrated ecological and evolutionary framework for interrogating genomes of uncultivated viruses.
Autorzy :
Roux S; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Páez-Espino D; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Chen IA; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Palaniappan K; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Ratner A; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Chu K; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Reddy TBK; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Nayfach S; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Schulz F; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Call L; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Neches RY; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Woyke T; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Ivanova NN; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Eloe-Fadrosh EA; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Kyrpides NC; DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2021 Jan 08; Vol. 49 (D1), pp. D764-D775.
Typ publikacji :
Journal Article; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Databases, Genetic*
Ecosystem*
Evolution, Molecular*
Genome, Viral*
Viruses/*genetics
Base Sequence ; Cluster Analysis ; Geography ; Molecular Sequence Annotation ; Sequence Homology, Nucleic Acid ; User-Computer Interface
Czasopismo naukowe
Tytuł :
Evolutionary history of histamine receptors: Early vertebrate origin and expansion of the H 3 -H 4 subtypes.
Autorzy :
Ravhe IS; Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai 600036, India.
Krishnan A; Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai 600036, India.
Manoj N; Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai 600036, India. Electronic address: .
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Źródło :
Molecular phylogenetics and evolution [Mol Phylogenet Evol] 2021 Jan; Vol. 154, pp. 106989. Date of Electronic Publication: 2020 Oct 13.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Evolution, Molecular*
Receptors, Histamine H3/*genetics
Receptors, Histamine H4/*genetics
Vertebrates/*genetics
Animals ; Humans ; Molecular Docking Simulation ; Phylogeny ; Receptors, Histamine H3/chemistry ; Receptors, Histamine H4/chemistry ; Receptors, Muscarinic/chemistry ; Receptors, Muscarinic/genetics ; Structural Homology, Protein ; Synteny/genetics
Czasopismo naukowe

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