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Wyszukujesz frazę ""Molecular Docking Simulation"" wg kryterium: Temat


Tytuł :
Differential inhibition of human CYP2C8 and molecular docking interactions elicited by sorafenib and its major N-oxide metabolite.
Autorzy :
Nair PC; Discipline of Clinical Pharmacology and Flinders Health and Medical Research Institute, College of Medicine and Public Health, Flinders University, Bedford Park, SA, 5042, Australia.
Gillani TB; Pharmacogenomics and Drug Development Group, Discipline of Pharmacology, School of Medical Sciences, Sydney Medical School, University of Sydney, NSW, 2006, Australia.
Rawling T; School of Mathematical and Physical Sciences, Faculty of Science, University of Technology Sydney, Ultimo, New South Wales, 2007, Australia.
Murray M; Pharmacogenomics and Drug Development Group, Discipline of Pharmacology, School of Medical Sciences, Sydney Medical School, University of Sydney, NSW, 2006, Australia. Electronic address: .
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Źródło :
Chemico-biological interactions [Chem Biol Interact] 2021 Apr 01; Vol. 338, pp. 109401. Date of Electronic Publication: 2021 Feb 05.
Typ publikacji :
Journal Article
MeSH Terms :
Metabolome*
Molecular Docking Simulation*
Cytochrome P-450 CYP2C8/*chemistry
Cytochrome P-450 CYP2C8/*metabolism
Cytochrome P-450 CYP2C8 Inhibitors/*pharmacology
Oxides/*pharmacology
Sorafenib/*metabolism
Sorafenib/*pharmacology
Adult ; Biotransformation/drug effects ; Catalytic Domain ; Humans ; Losartan/pharmacology ; Male ; Microsomes, Liver/drug effects ; Microsomes, Liver/enzymology ; Middle Aged ; Oxidation-Reduction ; Substrate Specificity/drug effects
Czasopismo naukowe
Tytuł :
Membrane dynamics simulation and virtual screening reveals potential dual natural inhibitors of endothelin receptors for targeting glaucomatous condition.
Autorzy :
Nagarajan H; Centre for Bioinformatics, Kamalnayan Bajaj Institute for Research in Vision and Ophthalmology, Vision Research Foundation, Sankara Nethralaya, Chennai 600 006, Tamil Nadu, India.
Vetrivel U; Centre for Bioinformatics, Kamalnayan Bajaj Institute for Research in Vision and Ophthalmology, Vision Research Foundation, Sankara Nethralaya, Chennai 600 006, Tamil Nadu, India; National Institute of Traditional Medicine, Indian Council of Medical Research, Department of Health Research (Govt. of India), Belagavi 590010, India. Electronic address: .
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Źródło :
Life sciences [Life Sci] 2021 Mar 15; Vol. 269, pp. 119082. Date of Electronic Publication: 2021 Jan 19.
Typ publikacji :
Journal Article
MeSH Terms :
High-Throughput Screening Assays*
Molecular Docking Simulation*
Endothelin Receptor Antagonists/*chemistry
Endothelin Receptor Antagonists/*pharmacology
Glaucoma/*drug therapy
Receptor, Endothelin A/*chemistry
Receptor, Endothelin B/*chemistry
Amino Acid Sequence ; Glaucoma/metabolism ; Humans ; Protein Conformation ; Retinal Ganglion Cells/drug effects ; Sequence Homology
Czasopismo naukowe
Tytuł :
Potential inhibitors interacting in Neuropilin-1 to develop an adjuvant drug against COVID-19, by molecular docking.
Autorzy :
Vique-Sánchez JL; Facultad de Medicina Mexicali, Universidad Autónoma de Baja California, Mexicali, BC, México. Electronic address: .
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Źródło :
Bioorganic & medicinal chemistry [Bioorg Med Chem] 2021 Mar 01; Vol. 33, pp. 116040. Date of Electronic Publication: 2021 Jan 23.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Neuropilin-1/*antagonists & inhibitors
Small Molecule Libraries/*chemistry
Antiviral Agents/chemistry ; Antiviral Agents/metabolism ; Antiviral Agents/therapeutic use ; Binding Sites ; COVID-19/drug therapy ; COVID-19/pathology ; COVID-19/virology ; Drug Repositioning ; Humans ; Neuropilin-1/metabolism ; SARS-CoV-2/isolation & purification ; Small Molecule Libraries/metabolism ; Small Molecule Libraries/therapeutic use
Czasopismo naukowe
Tytuł :
Development of new vaccine target against SARS-CoV2 using envelope (E) protein: An evolutionary, molecular modeling and docking based study.
Autorzy :
Bhattacharya S; Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, Guwahati, Assam, India.
Banerjee A; Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, Nadia, India.
Ray S; Amity Institute of Bioechnology, Amity University, Kolkata, India. Electronic address: .
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Źródło :
International journal of biological macromolecules [Int J Biol Macromol] 2021 Mar 01; Vol. 172, pp. 74-81. Date of Electronic Publication: 2020 Dec 29.
Typ publikacji :
Journal Article
MeSH Terms :
Evolution, Molecular*
Molecular Docking Simulation*
COVID-19/*immunology
COVID-19 Vaccines/*immunology
Coronavirus Envelope Proteins/*immunology
SARS-CoV-2/*immunology
Amino Acid Sequence ; Coronavirus Envelope Proteins/chemistry ; Coronavirus Envelope Proteins/genetics ; Epitopes, B-Lymphocyte/chemistry ; Epitopes, B-Lymphocyte/immunology ; Epitopes, T-Lymphocyte/chemistry ; Epitopes, T-Lymphocyte/immunology ; Humans ; Hydrogen Bonding ; Kinetics ; Mutation/genetics ; Phylogeny ; Protein Binding ; Solvents ; Thermodynamics ; Viral Vaccines/immunology
Czasopismo naukowe
Tytuł :
Discovery of novel pyrazole derivatives as a potent anti-inflammatory agent in RAW264.7 cells via inhibition of NF-ĸB for possible benefit against SARS-CoV-2.
Autorzy :
Masih A; Drug Design & Discovery Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Allahabad, Uttar Pradesh, India.
Agnihotri AK; Drug Design & Discovery Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Allahabad, Uttar Pradesh, India.
Srivastava JK; Drug Design & Discovery Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Allahabad, Uttar Pradesh, India.
Pandey N; Department of Medicine and Health Sciences, University Rovira i Virgili, Tarragona, Spain.
Bhat HR; Department of Pharmaceutical Sciences, Dibrugarh University, Dibrugarh, Assam, India.
Singh UP; Drug Design & Discovery Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Allahabad, Uttar Pradesh, India.
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Źródło :
Journal of biochemical and molecular toxicology [J Biochem Mol Toxicol] 2021 Mar; Vol. 35 (3), pp. e22656. Date of Electronic Publication: 2020 Oct 23.
Typ publikacji :
Journal Article
MeSH Terms :
Anti-Inflammatory Agents*/chemistry
Anti-Inflammatory Agents*/pharmacology
COVID-19*/drug therapy
COVID-19*/metabolism
COVID-19*/pathology
Molecular Docking Simulation*
NF-KappaB Inhibitor alpha*/antagonists & inhibitors
NF-KappaB Inhibitor alpha*/chemistry
NF-KappaB Inhibitor alpha*/metabolism
Pyrazoles*/chemistry
Pyrazoles*/pharmacology
NF-kappa B/*metabolism
SARS-CoV-2/*metabolism
Signal Transduction/*drug effects
Animals ; Cytokines/metabolism ; Mice ; RAW 264.7 Cells
Czasopismo naukowe
Tytuł :
Analogue discovery of safer alternatives to HCQ and CQ drugs for SAR-CoV-2 by computational design.
Autorzy :
Sinha M; Computational Toxicology Facility, CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, Uttar Pradesh, India.
Gupta A; Computational Toxicology Facility, CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India.
Gupta S; Computational Toxicology Facility, CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India.
Singh P; Computational Toxicology Facility, CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, Uttar Pradesh, India.
Pandit S; Computational Toxicology Facility, CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, Uttar Pradesh, India.
Chauhan SS; Computational Toxicology Facility, CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, Uttar Pradesh, India.
Parthasarathi R; Computational Toxicology Facility, CSIR- Indian Institute of Toxicology Research, Vishvigyan Bhavan, 31, Mahatma Gandhi Marg, Lucknow 226001, Uttar Pradesh, India; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, Uttar Pradesh, India. Electronic address: .
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Źródło :
Computers in biology and medicine [Comput Biol Med] 2021 Mar; Vol. 130, pp. 104222. Date of Electronic Publication: 2021 Jan 20.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Drug Discovery*
Hydroxychloroquine*/analogs & derivatives
Hydroxychloroquine*/chemistry
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Spike Glycoprotein, Coronavirus*/antagonists & inhibitors
Spike Glycoprotein, Coronavirus*/chemistry
COVID-19/*drug therapy
SARS-CoV-2/*chemistry
Humans
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Identification of FDA approved drugs and nucleoside analogues as potential SARS-CoV-2 A1pp domain inhibitor: An in silico study.
Autorzy :
Singh AK; Molecular Signaling & Drug Discovery Laboratory, Department of Biochemistry, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, 151401, India.
Kushwaha PP; Molecular Signaling & Drug Discovery Laboratory, Department of Biochemistry, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, 151401, India.
Prajapati KS; Molecular Signaling & Drug Discovery Laboratory, Department of Biochemistry, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, 151401, India.
Shuaib M; Molecular Signaling & Drug Discovery Laboratory, Department of Biochemistry, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, 151401, India.
Gupta S; Department of Urology, Case Western Reserve University, Cleveland, OH, 44106, USA.
Kumar S; Molecular Signaling & Drug Discovery Laboratory, Department of Biochemistry, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, 151401, India. Electronic address: .
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Źródło :
Computers in biology and medicine [Comput Biol Med] 2021 Mar; Vol. 130, pp. 104185. Date of Electronic Publication: 2020 Dec 19.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Coronavirus Papain-Like Proteases*/antagonists & inhibitors
Coronavirus Papain-Like Proteases*/chemistry
Molecular Docking Simulation*
Antiviral Agents/*chemistry
COVID-19/*drug therapy
Nucleosides/*chemistry
SARS-CoV-2/*chemistry
Antiviral Agents/therapeutic use ; Binding Sites ; Drug Approval ; Humans ; Nucleosides/therapeutic use ; Protein Binding ; United States ; United States Food and Drug Administration
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Extracts from Uncaria tomentosa as antiplatelet agents and thrombin inhibitors - The in vitro and in silico study.
Autorzy :
Kolodziejczyk-Czepas J; University of Lodz, Faculty of Biology and Environmental Protection, Department of General Biochemistry, 141/143 Pomorska St., 90-236, Lodz, Poland. Electronic address: .
Ponczek M; University of Lodz, Faculty of Biology and Environmental Protection, Department of General Biochemistry, 141/143 Pomorska St., 90-236, Lodz, Poland.
Sady-Janczak M; University of Lodz, Faculty of Biology and Environmental Protection, Department of General Biochemistry, 141/143 Pomorska St., 90-236, Lodz, Poland.
Pilarski R; Polish Academy of Sciences, Institute of Bioorganic Chemistry, Noskowskiego 12/14 Str., 61-704, Poznań, Poland.
Bukowska B; University of Lodz, Faculty of Biology and Environmental Protection, Department of Biophysics of Environmental Pollution, 141/143 Pomorska St., 90-236, Lodz, Poland.
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Źródło :
Journal of ethnopharmacology [J Ethnopharmacol] 2021 Mar 01; Vol. 267, pp. 113494. Date of Electronic Publication: 2020 Oct 20.
Typ publikacji :
Comparative Study; Journal Article
MeSH Terms :
Cat's Claw*/chemistry
Molecular Docking Simulation*
Antithrombins/*pharmacology
Blood Coagulation/*drug effects
Plant Extracts/*pharmacology
Platelet Aggregation/*drug effects
Platelet Aggregation Inhibitors/*pharmacology
Antithrombins/isolation & purification ; Blood Coagulation Tests ; Humans ; Plant Bark ; Plant Extracts/isolation & purification ; Plant Leaves ; Platelet Aggregation Inhibitors/isolation & purification ; Platelet Function Tests
Czasopismo naukowe
Tytuł :
Identification and characterization of new potent inhibitors of dengue virus NS5 proteinase from Andrographis paniculata supercritical extracts on in animal cell culture and in silico approaches.
Autorzy :
Kaushik S; Department of Genetics, Maharshi Dayanand University, Rohtak, 124001, Haryana, India.
Dar L; All India Institute of Medical Sciences, Ansari Nagar, New Delhi, 110029, India.
Kaushik S; Centre for Biotechnology, Maharshi Dayanand University, Rohtak, 124001, Haryana, India.
Yadav JP; Department of Genetics, Maharshi Dayanand University, Rohtak, 124001, Haryana, India. Electronic address: .
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Źródło :
Journal of ethnopharmacology [J Ethnopharmacol] 2021 Mar 01; Vol. 267, pp. 113541. Date of Electronic Publication: 2020 Nov 02.
Typ publikacji :
Journal Article
MeSH Terms :
Andrographis*/chemistry
Molecular Docking Simulation*
Antiviral Agents/*pharmacology
Dengue/*prevention & control
Dengue Virus/*drug effects
Diterpenes/*pharmacology
Enzyme Inhibitors/*pharmacology
Plant Extracts/*pharmacology
Viral Nonstructural Proteins/*antagonists & inhibitors
Aedes ; Animals ; Antiviral Agents/chemistry ; Antiviral Agents/isolation & purification ; Cell Line ; Dengue/virology ; Dengue Virus/enzymology ; Dengue Virus/growth & development ; Diterpenes/chemistry ; Diterpenes/isolation & purification ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/isolation & purification ; Plant Extracts/isolation & purification ; Protein Binding ; Protein Conformation ; Structure-Activity Relationship ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism
Czasopismo naukowe
Tytuł :
Improving Blind Docking in DOCK6 through an Automated Preliminary Fragment Probing Strategy.
Autorzy :
Jofily P; Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofísica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-902, Brazil.
Pascutti PG; Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofísica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-902, Brazil.
Torres PHM; Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofísica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-902, Brazil.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 25; Vol. 26 (5). Date of Electronic Publication: 2021 Feb 25.
Typ publikacji :
Journal Article
MeSH Terms :
Algorithms*
Automation*
Computer-Aided Design*
Molecular Docking Simulation*
Guanine Nucleotide Exchange Factors/*chemistry
Humans
Czasopismo naukowe
Tytuł :
Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease.
Autorzy :
Hajbabaie R; Department of Pharmacology, Cambridge University, Tennis Court Road, Cambridge CB2 1PD, UK.
Harper MT; Department of Pharmacology, Cambridge University, Tennis Court Road, Cambridge CB2 1PD, UK.
Rahman T; Department of Pharmacology, Cambridge University, Tennis Court Road, Cambridge CB2 1PD, UK.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 20; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 20.
Typ publikacji :
Journal Article
MeSH Terms :
Coronavirus 3C Proteases*/antagonists & inhibitors
Coronavirus 3C Proteases*/chemistry
Molecular Docking Simulation*
Antiviral Agents/*chemistry
COVID-19/*enzymology
Cysteine Proteinase Inhibitors/*chemistry
SARS-CoV-2/*enzymology
Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; Crystallography, X-Ray ; Cysteine Proteinase Inhibitors/therapeutic use ; Drug Evaluation, Preclinical ; Humans
Czasopismo naukowe
Tytuł :
In Silico Screening of the DrugBank Database to Search for Possible Drugs against SARS-CoV-2.
Autorzy :
Cuesta SA; Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Colegio Politécnico, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, Quito 170901, Ecuador.
Mora JR; Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Colegio Politécnico, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, Quito 170901, Ecuador.
Márquez EA; Grupo de Investigaciones en Química y Biología, Departamento de Química y Biología, Facultad de Ciencias Exactas, Universidad del Norte, Carrera 51B, Km 5, vía Puerto Colombia, Barranquilla 081007, Colombia.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 19; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article
MeSH Terms :
Coronavirus 3C Proteases*/antagonists & inhibitors
Coronavirus 3C Proteases*/chemistry
Databases, Chemical*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
RNA-Dependent RNA Polymerase*/antagonists & inhibitors
RNA-Dependent RNA Polymerase*/chemistry
Antiviral Agents/*chemistry
COVID-19/*enzymology
Cysteine Proteinase Inhibitors/*chemistry
SARS-CoV-2/*enzymology
Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; Cysteine Proteinase Inhibitors/therapeutic use ; Drug Evaluation, Preclinical ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Study of Endogen Substrates, Drug Substrates and Inhibitors Binding Conformations on MRP4 and Its Variants by Molecular Docking and Molecular Dynamics.
Autorzy :
Becerra E; Posgrado en Ciencias Químico Biológicas, Facultad de Química, Universidad Autónoma de Querétaro, Cerro de las Campanas S/N, Querétaro 76010, Mexico.; Centro Universitario, Unidad de Investigación Genética, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
Aguilera-Durán G; Posgrado en Ciencias Químico Biológicas, Facultad de Química, Universidad Autónoma de Querétaro, Cerro de las Campanas S/N, Querétaro 76010, Mexico.; Centro Universitario, Laboratorio de Diseño Asistido por Computadora y Síntesis de Fármacos, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
Berumen L; Centro Universitario, Unidad de Investigación Genética, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
Romo-Mancillas A; Centro Universitario, Laboratorio de Diseño Asistido por Computadora y Síntesis de Fármacos, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
García-Alcocer G; Centro Universitario, Unidad de Investigación Genética, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 17; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 17.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Multidrug Resistance-Associated Proteins/*antagonists & inhibitors
Multidrug Resistance-Associated Proteins/*chemistry
Mutant Proteins/*chemistry
Adenosine Triphosphate/chemistry ; Adenosine Triphosphate/metabolism ; Benzothiazoles/chemistry ; Benzothiazoles/metabolism ; Binding Sites ; Cyclic AMP/chemistry ; Cyclic AMP/metabolism ; Folic Acid/chemistry ; Folic Acid/metabolism ; Ligands ; Protein Domains ; Structural Homology, Protein ; Thermodynamics ; Triazoles/chemistry ; Triazoles/metabolism
Czasopismo naukowe
Tytuł :
Kinetic, spectroscopic, and molecular docking studies on the inhibition of membrane-bound polyphenol oxidase from Granny Smith apples (Malus domestica Borkh.).
Autorzy :
Han QY; College of Food Science and Nutritional Engineering, China Agricultural University, No. 17 Qinghua East Road, Beijing 100083, China; National Engineering Research Center for Fruits and Vegetables Processing, Beijing 100083, China; Key Laboratory of Fruits and Vegetables Processing, Ministry of Agriculture, Beijing 100083, China.
Liu F; College of Food Science and Engineering, Northwest A & F University, Yang Ling, Shaanxi 712100, China.
Wen X; College of Food Science and Nutritional Engineering, China Agricultural University, No. 17 Qinghua East Road, Beijing 100083, China; National Engineering Research Center for Fruits and Vegetables Processing, Beijing 100083, China; Key Laboratory of Fruits and Vegetables Processing, Ministry of Agriculture, Beijing 100083, China.
Ni YY; College of Food Science and Nutritional Engineering, China Agricultural University, No. 17 Qinghua East Road, Beijing 100083, China; National Engineering Research Center for Fruits and Vegetables Processing, Beijing 100083, China; Key Laboratory of Fruits and Vegetables Processing, Ministry of Agriculture, Beijing 100083, China. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Feb 15; Vol. 338, pp. 127928. Date of Electronic Publication: 2020 Aug 28.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Catechol Oxidase/*metabolism
Malus/*enzymology
Plant Proteins/*metabolism
Allosteric Regulation ; Ascorbic Acid/chemistry ; Ascorbic Acid/metabolism ; Binding Sites ; Catechol Oxidase/antagonists & inhibitors ; Cysteine/chemistry ; Cysteine/metabolism ; Glutathione/chemistry ; Glutathione/metabolism ; Kinetics ; Plant Proteins/antagonists & inhibitors ; Spectrometry, Fluorescence
Czasopismo naukowe
Tytuł :
Identification of ebselen and its analogues as potent covalent inhibitors of papain-like protease from SARS-CoV-2.
Autorzy :
Weglarz-Tomczak E; Molecular Biology and Microbial Food Safety Group, Swammerdam Institute for Life Sciences, Faculty of Science, University of Amsterdam, Amsterdam, The Netherlands. .
Tomczak JM; Computational Intelligence Group, Department of Computer Science, Faculty of Science, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands.
Talma M; Department of Bioorganic Chemistry, Faculty of Chemistry, Wroclaw University of Science and Technology, Wrocław, Poland.
Burda-Grabowska M; Department of Bioorganic Chemistry, Faculty of Chemistry, Wroclaw University of Science and Technology, Wrocław, Poland.; Department of Organic and Medicinal Chemistry, Faculty of Chemistry, Wroclaw University of Science and Technology, Wrocław, Poland.
Giurg M; Department of Organic and Medicinal Chemistry, Faculty of Chemistry, Wroclaw University of Science and Technology, Wrocław, Poland.
Brul S; Molecular Biology and Microbial Food Safety Group, Swammerdam Institute for Life Sciences, Faculty of Science, University of Amsterdam, Amsterdam, The Netherlands. .
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Źródło :
Scientific reports [Sci Rep] 2021 Feb 11; Vol. 11 (1), pp. 3640. Date of Electronic Publication: 2021 Feb 11.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Docking Simulation*
Antiviral Agents/*pharmacology
Azoles/*pharmacology
Coronavirus Papain-Like Proteases/*antagonists & inhibitors
Organoselenium Compounds/*pharmacology
Protease Inhibitors/*pharmacology
Antiviral Agents/chemistry ; Azoles/chemistry ; Binding Sites ; Coronavirus Papain-Like Proteases/chemistry ; Coronavirus Papain-Like Proteases/metabolism ; Organoselenium Compounds/chemistry ; Protease Inhibitors/chemistry ; Protein Binding
Czasopismo naukowe
Tytuł :
Low bioavailability hinders drug discovery against COVID-19, guided by in silico docking.
Autorzy :
Dey P; Department of Biotechnology, Thapar Institute of Engineering and Technology, Patiala, Punjab, India.
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Źródło :
British journal of pharmacology [Br J Pharmacol] 2021 Feb; Vol. 178 (3), pp. 741-742. Date of Electronic Publication: 2020 Dec 07.
Typ publikacji :
Letter
MeSH Terms :
Biological Availability*
Molecular Docking Simulation*
COVID-19/*drug therapy
Drug Discovery/*methods
Phytochemicals/*pharmacokinetics
SARS-CoV-2/*drug effects
Computer Simulation ; Humans
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 :
Delineating the interaction mechanism of glabridin and ovalbumin by spectroscopic and molecular docking techniques.
Autorzy :
Razzak MA; Department of Energy Science and Technology, Myongji University, Yongin 17058, Republic of Korea.
Choi SS; Department of Energy Science and Technology, Myongji University, Yongin 17058, Republic of Korea; Department of Food and Nutrition, Myongji University, Yongin 17058, Republic of Korea. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Jun 15; Vol. 347, pp. 128981. Date of Electronic Publication: 2021 Jan 06.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Isoflavones/*chemistry
Ovalbumin/*chemistry
Phenols/*chemistry
Binding Sites ; Hydrogen Bonding ; Hydrogen-Ion Concentration ; Hydrophobic and Hydrophilic Interactions ; Isoflavones/metabolism ; Nanostructures/chemistry ; Ovalbumin/metabolism ; Particle Size ; Phenols/metabolism ; Protein Binding ; Protein Conformation, alpha-Helical ; Protein Denaturation ; Urea/chemistry
Czasopismo naukowe
Tytuł :
New ent-kaurane diterpenes from the roasted arabica coffee beans and molecular docking to α-glucosidase.
Autorzy :
Hu G; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, Yunnan, People's Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
Peng X; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, Yunnan, People's Republic of China.
Dong D; University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China; Key Laboratory of Animal Models and Human Disease Mechanisms, and Ion Channel Research and Drug Development Center, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, People's Republic of China.
Nian Y; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, Yunnan, People's Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
Gao Y; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, Yunnan, People's Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
Wang X; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, Yunnan, People's Republic of China.
Hong D; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, Yunnan, People's Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
Qiu M; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, Yunnan, People's Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China. Electronic address: .
Pokaż więcej
Źródło :
Food chemistry [Food Chem] 2021 May 30; Vol. 345, pp. 128823. Date of Electronic Publication: 2020 Dec 07.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Coffea/*chemistry
Diterpenes, Kaurane/*metabolism
Diterpenes, Kaurane/*pharmacology
Glycoside Hydrolase Inhibitors/*metabolism
Glycoside Hydrolase Inhibitors/*pharmacology
alpha-Glucosidases/*metabolism
Cooking ; Diterpenes, Kaurane/chemistry ; Glycoside Hydrolase Inhibitors/chemistry ; Magnetic Resonance Spectroscopy ; Protein Conformation ; alpha-Glucosidases/chemistry
Czasopismo naukowe
Tytuł :
Double-crosslinked effect of TGase and EGCG on myofibrillar proteins gel based on physicochemical properties and molecular docking.
Autorzy :
Li J; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China.
Munir S; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China.
Yu X; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China.
Yin T; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China.
You J; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China.
Liu R; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China.
Xiong S; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China.
Hu Y; College of Food Science and Technology and MOE Key Laboratory of Environment Correlative Dietology, Huazhong Agricultural University, Wuhan 430070, PR China; Engineering Research Center of Green Development for Conventional Aquatic Biological Industry in the Yangtze River Economic Belt, Ministry of Education, Wuhan 430070, PR China. Electronic address: .
Pokaż więcej
Źródło :
Food chemistry [Food Chem] 2021 May 30; Vol. 345, pp. 128655. Date of Electronic Publication: 2020 Nov 19.
Typ publikacji :
Journal Article
MeSH Terms :
Biocatalysis*
Chemical Phenomena*
Molecular Docking Simulation*
Catechin/*analogs & derivatives
Muscle Proteins/*chemistry
Transglutaminases/*metabolism
Animals ; Catechin/chemistry ; Gels ; Muscle Proteins/metabolism
Czasopismo naukowe

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