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Tytuł :
Global Analysis of Models for Predicting Human Absorption: QSAR, In Vitro , and Preclinical Models.
Autorzy :
Price E; Research and Development, AbbVie Inc., 1 North Waukegan Road, North Chicago, Illinois 60064, United States.
Kalvass JC; Research and Development, AbbVie Inc., 1 North Waukegan Road, North Chicago, Illinois 60064, United States.
DeGoey D; Research and Development, AbbVie Inc., 1 North Waukegan Road, North Chicago, Illinois 60064, United States.
Hosmane B; Research and Development, AbbVie Inc., 1 North Waukegan Road, North Chicago, Illinois 60064, United States.
Doktor S; Research and Development, AbbVie Inc., 1 North Waukegan Road, North Chicago, Illinois 60064, United States.
Desino K; Research and Development, AbbVie Inc., 1 North Waukegan Road, North Chicago, Illinois 60064, United States.
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Źródło :
Journal of medicinal chemistry [J Med Chem] 2021 Jul 08; Vol. 64 (13), pp. 9389-9403. Date of Electronic Publication: 2021 Jun 21.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Models, Biological*
Quantitative Structure-Activity Relationship*
Intestinal Absorption/*drug effects
Pharmaceutical Preparations/*chemistry
Animals ; Caco-2 Cells ; Cell Membrane Permeability/drug effects ; Dose-Response Relationship, Drug ; Humans ; Molecular Structure ; Rats
Czasopismo naukowe
Tytuł :
Structure-activity Relationship of Indomethacin Derivatives as IDO1 Inhibitors.
Autorzy :
Obata T; School of Pharmacy, Aichi Gakuin University, Nagoya, Japan; .
Shiratani S; School of Pharmacy, Aichi Gakuin University, Nagoya, Japan.
Nada T; Faculty of Pharmaceutical Sciences, Hokkaido University, Sapporo, Japan.
Kasaya Y; Faculty of Pharmaceutical Sciences, Hokkaido University, Sapporo, Japan.
Arisawa M; Faculty of Pharmaceutical Sciences, Hokkaido University, Sapporo, Japan.; Graduate School of Pharmaceutical Sciences, Osaka University, Osaka, Japan.
Shuto S; Faculty of Pharmaceutical Sciences, Hokkaido University, Sapporo, Japan.
Tanaka M; School of Pharmacy, Aichi Gakuin University, Nagoya, Japan.
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Źródło :
Anticancer research [Anticancer Res] 2021 May; Vol. 41 (5), pp. 2287-2296.
Typ publikacji :
Journal Article
MeSH Terms :
Structure-Activity Relationship*
Enzyme Inhibitors/*pharmacology
Indoleamine-Pyrrole 2,3,-Dioxygenase/*antagonists & inhibitors
Indomethacin/*pharmacology
Biocatalysis/drug effects ; Cell Line, Tumor ; Cell Survival/drug effects ; Enzyme Inhibitors/chemistry ; Humans ; Indoleamine-Pyrrole 2,3,-Dioxygenase/metabolism ; Indomethacin/chemistry ; Magnetic Resonance Spectroscopy/methods ; Molecular Structure
Czasopismo naukowe
Tytuł :
Mechanistic selectivity investigation and 2D-QSAR study of some new antiproliferative pyrazoles and pyrazolopyridines as potential CDK2 inhibitors.
Autorzy :
Hassan GS; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt; Pharmaceutical Chemistry Department,School of Pharmacy, Badr University in Cairo (BUC), Badr City, Cairo, 11829, Egypt.
Georgey HH; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Heliopolis University for Sustainable Development, Cairo, 11777, Egypt.
Mohammed EZ; Pharmaceutical Chemistry Department, Faculty of Pharmacy, October 6 University, Giza, 12585, Egypt. Electronic address: .
George RF; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt. Electronic address: .
Mahmoud WR; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt.
Omar FA; Medicinal Chemistry Department, Faculty of Pharmacy, Assuit University, 71526, Egypt.
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Źródło :
European journal of medicinal chemistry [Eur J Med Chem] 2021 Jun 05; Vol. 218, pp. 113389. Date of Electronic Publication: 2021 Mar 18.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antineoplastic Agents/*pharmacology
Cyclin-Dependent Kinase 2/*antagonists & inhibitors
Protein Kinase Inhibitors/*pharmacology
Pyrazoles/*pharmacology
Pyridines/*pharmacology
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Apoptosis/drug effects ; Cell Proliferation/drug effects ; Cyclin-Dependent Kinase 2/metabolism ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Hep G2 Cells ; Humans ; Models, Molecular ; Molecular Structure ; Protein Kinase Inhibitors/chemical synthesis ; Protein Kinase Inhibitors/chemistry ; Pyrazoles/chemical synthesis ; Pyrazoles/chemistry ; Pyridines/chemical synthesis ; Pyridines/chemistry
Czasopismo naukowe
Tytuł :
Structure-based protein function prediction using graph convolutional networks.
Autorzy :
Gligorijević V; Center for Computational Biology, Flatiron Institute, New York, NY, USA. .
Renfrew PD; Center for Computational Biology, Flatiron Institute, New York, NY, USA.
Kosciolek T; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA.; Malopolska Centre of Biotechnology, Jagiellonian University, Krakow, Poland.
Leman JK; Center for Computational Biology, Flatiron Institute, New York, NY, USA.
Berenberg D; Center for Computational Biology, Flatiron Institute, New York, NY, USA.; Courant Institute of Mathematical Sciences, Department of Computer Science, New York University, New York, NY, USA.
Vatanen T; Broad Institute of MIT and Harvard, Cambridge, MA, USA.; The Liggins Institute, University of Auckland, Auckland, New Zealand.
Chandler C; Center for Computational Biology, Flatiron Institute, New York, NY, USA.
Taylor BC; Biomedical Sciences Graduate Program, University of California San Diego, La Jolla, CA, USA.
Fisk IM; Scientific Computing Core, Flatiron Institute, Simons Foundation, New York, NY, USA.
Vlamakis H; Broad Institute of MIT and Harvard, Cambridge, MA, USA.
Xavier RJ; Broad Institute of MIT and Harvard, Cambridge, MA, USA.; Center for Computational and Integrative Biology, Massachusetts General Hospital and Harvard Medical School, Boston, MA, USA.; Gastrointestinal Unit, and Center for the Study of Inflammatory Bowel Disease, Massachusetts General Hospital and Harvard Medical School, Boston, MA, USA.; Center for Microbiome Informatics and Therapeutics, MIT, Cambridge, MA, USA.
Knight R; Department of Pediatrics, University of California San Diego, La Jolla, CA, USA.; Center for Microbiome Innovation, University of California San Diego, La Jolla, CA, USA.; Department of Computer Science and Engineering, University of California San Diego, La Jolla, CA, USA.
Cho K; Center for Data Science, New York University, New York, NY, USA.; CIFAR Azrieli Global Scholar, New York, NY, USA.
Bonneau R; Center for Computational Biology, Flatiron Institute, New York, NY, USA. .; Courant Institute of Mathematical Sciences, Department of Computer Science, New York University, New York, NY, USA. .; Center for Data Science, New York University, New York, NY, USA. .; Center for Genomics and Systems Biology, Department of Biology, New York University, New York, NY, USA. .
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Źródło :
Nature communications [Nat Commun] 2021 May 26; Vol. 12 (1), pp. 3168. Date of Electronic Publication: 2021 May 26.
Typ publikacji :
Comparative Study; Evaluation Study; 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 :
Deep Learning*
Models, Biological*
Protein Structure, Tertiary*
Computational Biology/*methods
Proteins/*physiology
Amino Acid Sequence ; Databases, Protein/statistics & numerical data ; Datasets as Topic ; Models, Molecular ; Proteins/ultrastructure ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Quantitative structure activity relationship and molecular simulations for the exploration of natural potent VEGFR-2 inhibitors: an in silico anti-angiogenic study.
Autorzy :
Sharma N; Department of Bioengineering, Integral University, Lucknow, India.
Sharma M; Department of Biosciences, Integral University, Lucknow, India.
Rahman QI; Department of Chemistry, Integral University, Lucknow, India.
Akhtar S; Department of Bioengineering, Integral University, Lucknow, India.; Novel Global Community Educational Foundation, Hebersham, Australia.
Muddassir M; Department of Chemistry, College of Sciences, King Saud University, Riyadh, Kingdom of Saudi Arabia.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 May; Vol. 39 (8), pp. 2806-2823. Date of Electronic Publication: 2020 May 04.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Vascular Endothelial Growth Factor Receptor-2*/antagonists & inhibitors
Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure
Czasopismo naukowe
Tytuł :
Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer's Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches.
Autorzy :
Ojo OA; Medicinal Biochemistry and Biochemical Toxicology Group, Department of Biochemistry, Landmark University, Omu-Aran PMB 1001, Nigeria.
Ojo AB; Department of Biochemistry, Faculty of Sciences, Ekiti State University, Ado-Ekiti PMB 5363, Nigeria.
Okolie C; Department of Microbiology, Landmark University, Omu-Aran PMB 1001, Nigeria.
Nwakama MC; Medicinal Biochemistry and Biochemical Toxicology Group, Department of Biochemistry, Landmark University, Omu-Aran PMB 1001, Nigeria.
Iyobhebhe M; Medicinal Biochemistry and Biochemical Toxicology Group, Department of Biochemistry, Landmark University, Omu-Aran PMB 1001, Nigeria.
Evbuomwan IO; Department of Microbiology, Landmark University, Omu-Aran PMB 1001, Nigeria.
Nwonuma CO; Medicinal Biochemistry and Biochemical Toxicology Group, Department of Biochemistry, Landmark University, Omu-Aran PMB 1001, Nigeria.
Maimako RF; Medicinal Biochemistry and Biochemical Toxicology Group, Department of Biochemistry, Landmark University, Omu-Aran PMB 1001, Nigeria.
Adegboyega AE; Department of Biochemistry, Faculty of Basic Medical Science, University of Jos, Jos PMB 2084, Nigeria.
Taiwo OA; Department of Biochemistry, Chrisland University, Abeokuta PMB 2131, Nigeria.
Alsharif KF; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
Batiha GE; Department of Pharmacology and Therapeutics, Faculty of Veterinary Medicine, Damanhour University, Damanhour, AlBeheira 22511, Egypt.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Apr 01; Vol. 26 (7). Date of Electronic Publication: 2021 Apr 01.
Typ publikacji :
Journal Article
MeSH Terms :
Drug Discovery*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Phytochemicals/*chemistry
Phytochemicals/*pharmacology
Plants, Medicinal/*chemistry
Acetylcholinesterase/chemistry ; Alzheimer Disease/drug therapy ; Binding Sites ; Butyrylcholinesterase/chemistry ; Cholinesterase Inhibitors/chemistry ; Cholinesterase Inhibitors/pharmacology ; Humans ; Ligands ; Molecular Conformation ; Molecular Structure ; Protein Binding
Czasopismo naukowe
Tytuł :
SAR and QSAR research on tyrosinase inhibitors using machine learning methods.
Autorzy :
Wu Y; State Key Laboratory of Chemical Resource Engineering Department of Pharmaceutical Engineering, Beijing University of Chemical Technology , Beijing, P. R. China.
Huo D; State Key Laboratory of Chemical Resource Engineering Department of Pharmaceutical Engineering, Beijing University of Chemical Technology , Beijing, P. R. China.
Chen G; College of Life Science and Technology, Beijing University of Chemical Technology , Beijing, China.
Yan A; State Key Laboratory of Chemical Resource Engineering Department of Pharmaceutical Engineering, Beijing University of Chemical Technology , Beijing, P. R. China.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Feb; Vol. 32 (2), pp. 85-110. Date of Electronic Publication: 2021 Feb 01.
Typ publikacji :
Journal Article
MeSH Terms :
Machine Learning*
Neural Networks, Computer*
Structure-Activity Relationship*
Enzyme Inhibitors/*chemistry
Monophenol Monooxygenase/*antagonists & inhibitors
Quantitative Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Solution Structure, Dynamics, and New Antifungal Aspects of the Cysteine-Rich Miniprotein PAFC.
Autorzy :
Czajlik A; Department of Organic Chemistry, Faculty of Science and Technology, University of Debrecen, H-4032 Debrecen, Hungary.
Holzknecht J; Institute of Molecular Biology, Biocenter, Medical University of Innsbruck, A-6020 Innsbruck, Austria.
Galgóczy L; Institute of Plant Biology, Biological Research Centre, Eötvös Loránd Research Network, H-6726 Szeged, Hungary.; Department of Biotechnology, Faculty of Science and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Tóth L; Institute of Plant Biology, Biological Research Centre, Eötvös Loránd Research Network, H-6726 Szeged, Hungary.; Department of Biotechnology, Faculty of Science and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Poór P; Department of Plant Biology, Faculty of Sciences and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Ördög A; Department of Plant Biology, Faculty of Sciences and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Váradi G; Department of Medical Chemistry, Faculty of Medicine, University of Szeged, H-6720 Szeged, Hungary.
Kühbacher A; Institute of Molecular Biology, Biocenter, Medical University of Innsbruck, A-6020 Innsbruck, Austria.
Borics A; Institute of Biochemistry, Biological Research Centre, Eötvös Loránd Research Network, H-6726 Szeged, Hungary.
Tóth GK; Department of Medical Chemistry, Faculty of Medicine, University of Szeged, H-6720 Szeged, Hungary.; MTA-SZTE Biomimetic Systems Research Group, University of Szeged, Dóm tér 8, H-6720 Szeged, Hungary.
Marx F; Institute of Molecular Biology, Biocenter, Medical University of Innsbruck, A-6020 Innsbruck, Austria.
Batta G; Department of Organic Chemistry, Faculty of Science and Technology, University of Debrecen, H-4032 Debrecen, Hungary.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Jan 25; Vol. 22 (3). Date of Electronic Publication: 2021 Jan 25.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Molecular Dynamics Simulation*
Molecular Structure*
Antifungal Agents/*chemistry
Antifungal Agents/*pharmacology
Fungal Proteins/*chemistry
Fungal Proteins/*pharmacology
Amino Acid Motifs ; Amino Acid Sequence ; Microbial Sensitivity Tests ; Penicillium ; Penicillium chrysogenum ; Plant Diseases/microbiology ; Plant Diseases/prevention & control ; Protein Structure, Secondary ; Thermodynamics
SCR Organism :
Penicillium brevicompactum
Czasopismo naukowe
Tytuł :
Understanding the Molecular Basis of 5-HT 4 Receptor Partial Agonists through 3D-QSAR Studies.
Autorzy :
Castro-Alvarez A; Laboratorio de Bioproductos Farmacéuticos y Cosméticos, Centro de Excelencia en Medicina Traslacional, Facultad de Medicina, Universidad de La Frontera, Av. Francisco Salazar 01145, Temuco 4780000, Chile.
Chávez-Ángel E; Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, 08193 Barcelona, Spain.
Nelson R; Departamento de Química, Facultad de Ciencias, Universidad Católica del Norte, Av. Angamos 0610, Antofagasta 1270709, Chile.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 30; Vol. 22 (7). Date of Electronic Publication: 2021 Mar 30.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Receptors, Serotonin, 5-HT4/*drug effects
Receptors, Serotonin, 5-HT4/*metabolism
Humans ; Models, Molecular ; Molecular Docking Simulation ; Serotonin 5-HT4 Receptor Agonists/chemistry ; Serotonin 5-HT4 Receptor Antagonists/chemistry ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
An Inverse QSAR Method Based on a Two-Layered Model and Integer Programming.
Autorzy :
Shi Y; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Zhu J; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Azam NA; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Haraguchi K; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Zhao L; Graduate School of Advanced Integrated Studies in Human Survivability (Shishu-Kan), Kyoto University, Kyoto 606-8306, Japan.
Nagamochi H; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Akutsu T; Bioinformatics Center, Institute for Chemical Research, Kyoto University, Uji 611-0011, Japan.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 11; Vol. 22 (6). Date of Electronic Publication: 2021 Mar 11.
Typ publikacji :
Journal Article
MeSH Terms :
Algorithms*
Models, Chemical*
Quantitative Structure-Activity Relationship*
Organic Chemicals/*chemistry
Databases, Chemical ; Models, Molecular ; Molecular Structure
Czasopismo naukowe
Tytuł :
Synthesis, fungicidal activity, and 3D-QSAR of tetrazole derivatives containing phenyloxadiazole moieties.
Autorzy :
Li YT; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China.
Yao WQ; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China.
Zhou S; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China.
Xu JX; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China.
Lu H; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China.
Lin J; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China; College of Chemistry Biology and Environmental Engineering, Xiangnan University, Chenzhou 423000, PR China. Electronic address: .
Hu XY; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China.
Zhang SK; Dongguan HEC Pesticides R&D Co., Ltd, Dongguan 523871, PR China.
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Źródło :
Bioorganic & medicinal chemistry letters [Bioorg Med Chem Lett] 2021 Feb 15; Vol. 34, pp. 127762. Date of Electronic Publication: 2020 Dec 24.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Fungicides, Industrial/*pharmacology
Oomycetes/*drug effects
Oxadiazoles/*pharmacology
Tetrazoles/*pharmacology
Cucumis sativus/drug effects ; Cucumis sativus/microbiology ; Dose-Response Relationship, Drug ; Fungicides, Industrial/chemical synthesis ; Fungicides, Industrial/chemistry ; Microbial Sensitivity Tests ; Molecular Structure ; Oxadiazoles/chemistry ; Plant Diseases/microbiology ; Tetrazoles/chemical synthesis ; Tetrazoles/chemistry
Czasopismo naukowe
Tytuł :
Isobenzofuran-1(3H)-ones as new tyrosinase inhibitors: Biological activity and interaction studies by molecular docking and NMR.
Autorzy :
Pires DAT; Instituto Federal de Educação, Ciência e Tecnologia de Goiás, Rua São Bartolomeu s/n, Vila Esperança, Luziânia, GO 72811-580, Brazil.
Guedes IA; Laboratório Nacional de Computação Científica, Av. Getúlio Vargas, 333 - Quitandinha, Petrópolis, RJ 25651-075, Brazil.
Pereira WL; Departamento de Química, Universidade Federal de Viçosa, Av. P. H. Rolfs, S/N, Viçosa, MG 36570-900, Brazil.
Teixeira RR; Departamento de Química, Universidade Federal de Viçosa, Av. P. H. Rolfs, S/N, Viçosa, MG 36570-900, Brazil.
Dardenne LE; Laboratório Nacional de Computação Científica, Av. Getúlio Vargas, 333 - Quitandinha, Petrópolis, RJ 25651-075, Brazil.
Nascimento CJ; Departamento de Ciências Naturais, Instituto de Biociências, Universidade Federal do Estado do Rio de Janeiro, Av. Pasteur, 458, Praia Vermelha, Rio de Janeiro, RJ 22290-250, Brazil. Electronic address: .
Figueroa-Villar JD; Departamento de Química, Instituto Militar de Engenharia, Praça General Tibúrcio, 80, Urca, Rio de Janeiro, RJ 22290-270, Brazil.
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Źródło :
Biochimica et biophysica acta. Proteins and proteomics [Biochim Biophys Acta Proteins Proteom] 2021 Feb; Vol. 1869 (2), pp. 140580. Date of Electronic Publication: 2020 Dec 03.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Structure-Activity Relationship*
Benzofurans/*chemistry
Copper/*chemistry
Enzyme Inhibitors/*chemistry
Monophenol Monooxygenase/*chemistry
Catalytic Domain/drug effects ; Enzyme Inhibitors/pharmacology ; Ligands ; Molecular Docking Simulation ; Molecular Structure ; Monophenol Monooxygenase/antagonists & inhibitors ; Nuclear Magnetic Resonance, Biomolecular
Czasopismo naukowe
Tytuł :
Pharmacophore model and atom-based 3D quantitative structure activity relationship (QSAR) of human immunodeficiency virus-1 (HIV-1) capsid assembly inhibitors.
Autorzy :
Bhole RP; Dr. D. Y. Patil Institute of Pharmaceutical Sciences and Research, Pimpri, Pune, India.
Bonde CG; SVKMs NMiMS, School of Pharmacy & Technology Management, School of Pharmacy, Dhule, Maharashtra, India.
Bonde SC; Dr. D. Y. Patil Institute of Pharmaceutical Sciences and Research, Pimpri, Pune, India.
Chikhale RV; School of Pharmacy, University of East Anglia, Norwich Research Park, Norwich, UK.
Wavhale RD; Dr. D. Y. Patil Institute of Pharmaceutical Sciences and Research, Pimpri, Pune, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Feb; Vol. 39 (2), pp. 718-727. Date of Electronic Publication: 2020 Jan 25.
Typ publikacji :
Journal Article
MeSH Terms :
HIV-1*
Quantitative Structure-Activity Relationship*
Capsid ; Capsid Proteins ; Humans ; Molecular Structure
Czasopismo naukowe
Tytuł :
Structural characterization and functional activity of an exopolysaccharide secreted by Rhodopseudomonas palustris GJ-22.
Autorzy :
Zhai Z; Longping Branch, Graduate School of Hunan University, Changsha 410125, China.
Chen A; Hunan Plant Protection Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, China.
Zhou H; Longping Branch, Graduate School of Hunan University, Changsha 410125, China.
Zhang D; Longping Branch, Graduate School of Hunan University, Changsha 410125, China; Hunan Plant Protection Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, China.
Du X; Hunan Plant Protection Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, China.
Liu Q; Agricultural and Rural Bureau of Changsha County, Changsha 410100, China.
Wu X; Hunan Plant Protection Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, China.
Cheng J; Hunan Plant Protection Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, China.
Chen L; Longping Branch, Graduate School of Hunan University, Changsha 410125, China.
Hu F; Ecological Environment Testing Center of Changsha, Changsha 410001, China.
Liu Y; Longping Branch, Graduate School of Hunan University, Changsha 410125, China; Hunan Plant Protection Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, China. Electronic address: .
Su P; Hunan Plant Protection Institute, Hunan Academy of Agricultural Sciences, Changsha 410125, China. Electronic address: .
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Źródło :
International journal of biological macromolecules [Int J Biol Macromol] 2021 Jan 15; Vol. 167, pp. 160-168. Date of Electronic Publication: 2020 Nov 27.
Typ publikacji :
Journal Article
MeSH Terms :
Models, Molecular*
Molecular Structure*
Polysaccharides, Bacterial/*chemistry
Polysaccharides, Bacterial/*pharmacology
Rhodopseudomonas/*chemistry
Gas Chromatography-Mass Spectrometry ; Magnetic Resonance Spectroscopy ; Methylation ; Molecular Weight ; Monosaccharides/chemistry ; Polysaccharides, Bacterial/isolation & purification ; Spectroscopy, Fourier Transform Infrared ; Structure-Activity Relationship
SCR Organism :
Rhodopseudomonas palustris
Czasopismo naukowe
Tytuł :
Synthesis, biological evaluation and QSAR studies of new thieno[2,3-d]pyrimidin-4(3H)-one derivatives as antimicrobial and antifungal agents.
Autorzy :
Magoulas GE; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece.
Kalopetridou L; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece.
Ćirić A; University of Belgrade, Institute for Biological Research 'Siniša Stanković' - National Institute of Republic of Serbia, Blvd. despot Stefan 142, 11000 Belgrade, Serbia.
Kritsi E; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece.
Kouka P; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece.
Zoumpoulakis P; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece.
Chondrogianni N; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece.
Soković M; University of Belgrade, Institute for Biological Research 'Siniša Stanković' - National Institute of Republic of Serbia, Blvd. despot Stefan 142, 11000 Belgrade, Serbia.
Prousis KC; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece.
Calogeropoulou T; National Hellenic Research Foundation, Institute of Chemical Biology, 48 Vassileos Constantinou Avenue, 11653 Athens, Greece. Electronic address: .
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Źródło :
Bioorganic chemistry [Bioorg Chem] 2021 Jan; Vol. 106, pp. 104509. Date of Electronic Publication: 2020 Nov 26.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Quantitative Structure-Activity Relationship*
Anti-Bacterial Agents/*pharmacology
Antifungal Agents/*pharmacology
Bacteria/*drug effects
Fungi/*drug effects
Pyrimidinones/*pharmacology
Anti-Bacterial Agents/chemical synthesis ; Anti-Bacterial Agents/chemistry ; Antifungal Agents/chemical synthesis ; Antifungal Agents/chemistry ; Cells, Cultured ; Dose-Response Relationship, Drug ; Humans ; Microbial Sensitivity Tests ; Molecular Structure ; Pyrimidinones/chemical synthesis ; Pyrimidinones/chemistry
Czasopismo naukowe
Tytuł :
Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree.
Autorzy :
Castillo-Garit JA; Unidad de Toxicología Experimental, Universidad de Ciencias Médicas de Villa Clara , Villa Clara, Cuba.; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València , Valencia, Spain.
Barigye SJ; Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid (UAM) , Madrid, Spain.
Pham-The H; Department of Pharmaceutical Chemistry, Hanoi University of Pharmacy , Hanoi, Viet-nam.
Pérez-Doñate V; Departamento de Microbiología, Hospital Universitario de la Ribera , Valencia, Spain.
Torrens F; Institut Universitari de Ciència Molecular, Universitat de València, Edifici d'Instituts de Paterna , València, Spain.
Pérez-Giménez F; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València , Valencia, Spain.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Jan; Vol. 32 (1), pp. 71-83. Date of Electronic Publication: 2021 Jan 18.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antiprotozoal Agents/*pharmacology
Trypanosoma cruzi/*drug effects
Chagas Disease/drug therapy ; Ligands ; Molecular Structure ; Software
Czasopismo naukowe
Tytuł :
Xanthones for melanogenesis inhibition: Molecular docking and QSAR studies to understand their anti-tyrosinase activity.
Autorzy :
Rosa GP; cE3c-Centre for Ecology, Evolution and Environmental Changes/Azorean Biodiversity Group, 9501-801 Ponta Delgada, Portugal; Faculdade de Ciências e Tecnologia, Universidade dos Açores, 9501-801 Ponta Delgada, Portugal.
Palmeira A; Laboratório de Química Orgânica e Farmacêutica, Departamento de Ciências Químicas, Faculdade de Farmácia, Universidade do Porto, Portugal; CIIMAR - Centro Interdisciplinar de Investigação Marinha e Ambiental, Avenida General Norton de Matos, S/N, 4450-208 Matosinhos, Portugal.
Resende DISP; Laboratório de Química Orgânica e Farmacêutica, Departamento de Ciências Químicas, Faculdade de Farmácia, Universidade do Porto, Portugal; CIIMAR - Centro Interdisciplinar de Investigação Marinha e Ambiental, Avenida General Norton de Matos, S/N, 4450-208 Matosinhos, Portugal.
Almeida IF; UCIBIO/REQUIMTE, MedTec-Laboratório de Tecnologia Farmacêutica, Departamento de Ciências do Medicamento, Faculdade de Farmácia, Universidade do Porto, Portugal.
Kane-Pagès A; Faculdade de Ciências e Tecnologia, Universidade dos Açores, 9501-801 Ponta Delgada, Portugal.
Barreto MC; cE3c-Centre for Ecology, Evolution and Environmental Changes/Azorean Biodiversity Group, 9501-801 Ponta Delgada, Portugal; Faculdade de Ciências e Tecnologia, Universidade dos Açores, 9501-801 Ponta Delgada, Portugal. Electronic address: .
Sousa E; Laboratório de Química Orgânica e Farmacêutica, Departamento de Ciências Químicas, Faculdade de Farmácia, Universidade do Porto, Portugal; CIIMAR - Centro Interdisciplinar de Investigação Marinha e Ambiental, Avenida General Norton de Matos, S/N, 4450-208 Matosinhos, Portugal. Electronic address: .
Pinto MMM; Laboratório de Química Orgânica e Farmacêutica, Departamento de Ciências Químicas, Faculdade de Farmácia, Universidade do Porto, Portugal; CIIMAR - Centro Interdisciplinar de Investigação Marinha e Ambiental, Avenida General Norton de Matos, S/N, 4450-208 Matosinhos, Portugal.
Pokaż więcej
Źródło :
Bioorganic & medicinal chemistry [Bioorg Med Chem] 2021 Jan 01; Vol. 29, pp. 115873. Date of Electronic Publication: 2020 Nov 19.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Docking Simulation*
Quantitative Structure-Activity Relationship*
Enzyme Inhibitors/*pharmacology
Melanins/*antagonists & inhibitors
Monophenol Monooxygenase/*antagonists & inhibitors
Xanthones/*pharmacology
Dose-Response Relationship, Drug ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/chemistry ; Humans ; Melanins/metabolism ; Molecular Structure ; Monophenol Monooxygenase/metabolism ; Xanthones/chemical synthesis ; Xanthones/chemistry
Czasopismo naukowe
Tytuł :
Dynamics of proteins with different molecular structures under solution condition.
Autorzy :
Inoue R; Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka, 590-0494, Japan. .
Oda T; Graduate School of Medical Life Science, Yokohama City University, Yokohama, 230-0045, Japan.; Department of Life Science, Rikkyo University, Nishi-Ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan.
Nakagawa H; Hierarchical Structure Research Group, Neutron Materials Research Division, Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki, 319-1195, Japan.; J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki, 319-1195, Japan.
Tominaga T; Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society (CROSS), Tokai, Ibaraki, 319-1106, Japan.
Saio T; Institute of Advanced Medical Sciences, Tokushima University, Tokushima, 770-8503, Japan.
Kawakita Y; J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki, 319-1195, Japan.
Shimizu M; Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka, 590-0494, Japan.
Okuda A; Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka, 590-0494, Japan.
Morishima K; Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka, 590-0494, Japan.
Sato N; Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka, 590-0494, Japan.
Urade R; Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka, 590-0494, Japan.
Sato M; Graduate School of Medical Life Science, Yokohama City University, Yokohama, 230-0045, Japan. .
Sugiyama M; Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka, 590-0494, Japan. .
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Źródło :
Scientific reports [Sci Rep] 2020 Dec 10; Vol. 10 (1), pp. 21678. Date of Electronic Publication: 2020 Dec 10.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Structure*
Solutions*
Intrinsically Disordered Proteins/*chemistry
Spectrum Analysis/*instrumentation
Spectrum Analysis/*methods
Amino Acids ; Molecular Dynamics Simulation ; Protein Domains ; Protein Folding ; Protein Structure, Tertiary ; Solvents
Czasopismo naukowe

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