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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 :
Comprehensive 2D-Quantitative Structure-Activity Relationship Study on Monobactam Analogues Against Gram-Negative Bacteria.
Autorzy :
Zhang D
Zhang X
Li Z
Tang S
Guo Z
Hu C
Zhang J
Song D
Li Y
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Źródło :
Journal of biomedical nanotechnology [J Biomed Nanotechnol] 2020 Jun 01; Vol. 16 (6), pp. 941-953.
Typ publikacji :
Journal Article
MeSH Terms :
Anti-Bacterial Agents*/pharmacology
Anti-Bacterial Agents*/therapeutic use
Quantitative Structure-Activity Relationship*
Drug Resistance, Multiple, Bacterial ; Gram-Negative Bacteria ; Humans ; Microbial Sensitivity Tests ; Monobactams ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
3D-quantitative structure-activity relationship and antiviral effects of curcumin derivatives as potent inhibitors of influenza H1N1 neuraminidase.
Autorzy :
Lai Y; Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China.
Yan Y; Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China.
Liao S; Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China.
Li Y; Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China.
Ye Y; Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China.
Liu N; Institute of Tropical Medicine, Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China.
Zhao F; Institute of Tropical Medicine, Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China.
Xu P; Institute of Tropical Medicine, Guangzhou University of Chinese Medicine, Guangzhou, People's Republic of China. .
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Źródło :
Archives of pharmacal research [Arch Pharm Res] 2020 May; Vol. 43 (5), pp. 489-502. Date of Electronic Publication: 2020 Apr 04.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antiviral Agents/*pharmacology
Curcumin/*pharmacology
Enzyme Inhibitors/*pharmacology
Influenza A Virus, H1N1 Subtype/*drug effects
Neuraminidase/*antagonists & inhibitors
Animals ; Antiviral Agents/chemistry ; Cell Survival/drug effects ; Curcumin/chemistry ; Dogs ; Dose-Response Relationship, Drug ; Enzyme Inhibitors/chemistry ; Influenza A Virus, H1N1 Subtype/enzymology ; Madin Darby Canine Kidney Cells/drug effects ; Madin Darby Canine Kidney Cells/virology ; Microbial Sensitivity Tests ; Molecular Docking Simulation ; Molecular Structure ; Neuraminidase/metabolism
Czasopismo naukowe
Tytuł :
Synthesis, Antitumor Evaluation, Molecular Modeling and Quantitative Structure-Activity Relationship (QSAR) of Novel 2-[(4-Amino-6- N -substituted-1,3,5-triazin-2-yl)methylthio]-4-chloro-5-methyl- N -(1 H -benzo[ d ]imidazol-2(3 H )-ylidene)Benzenesulfonamides.
Autorzy :
Tomorowicz Ł; Department of Organic Chemistry, Medical University of Gdańsk, Al. Gen. J. Hallera 107, 80-416 Gdansk, Poland.
Sławiński J; Department of Organic Chemistry, Medical University of Gdańsk, Al. Gen. J. Hallera 107, 80-416 Gdansk, Poland.
Żołnowska B; Department of Organic Chemistry, Medical University of Gdańsk, Al. Gen. J. Hallera 107, 80-416 Gdansk, Poland.
Szafrański K; Department of Organic Chemistry, Medical University of Gdańsk, Al. Gen. J. Hallera 107, 80-416 Gdansk, Poland.
Kawiak A; Department of Biotechnology, Intercollegiate Faculty of Biotechnology, University of Gdańsk and Medical University of Gdańsk, ul. Abrahama 58, 80-307 Gdansk, Poland.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Apr 22; Vol. 21 (8). Date of Electronic Publication: 2020 Apr 22.
Typ publikacji :
Journal Article
MeSH Terms :
Chemistry Techniques, Synthetic*
Models, Molecular*
Quantitative Structure-Activity Relationship*
Antineoplastic Agents/*chemical synthesis
Antineoplastic Agents/*pharmacology
Sulfonamides/*chemical synthesis
Sulfonamides/*pharmacology
Catalytic Domain ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Ligands ; Molecular Conformation ; Molecular Docking Simulation ; Molecular Structure ; Proto-Oncogene Proteins c-mdm2/antagonists & inhibitors ; Proto-Oncogene Proteins c-mdm2/chemistry
Czasopismo naukowe
Tytuł :
Combined 3D-QSAR, molecular docking and molecular dynamics study on the benzimidazole inhibitors targeting HCV NS5B polymerase.
Autorzy :
Wang Z; Institute of Ageing Research, School of Medicine, Hangzhou Normal University, Hangzhou, Zhejiang, China.
Chen Z; Laboratory of Biocatalysis, College of Life & Environmental Sciences, Hangzhou Normal University, Hangzhou, Zhejiang, China.
Li J; Institute of Ageing Research, School of Medicine, Hangzhou Normal University, Hangzhou, Zhejiang, China.
Huang J; Institute of Ageing Research, School of Medicine, Hangzhou Normal University, Hangzhou, Zhejiang, China.
Zheng C; Laboratory of Biocatalysis, College of Life & Environmental Sciences, Hangzhou Normal University, Hangzhou, Zhejiang, China.
Liu JP; Institute of Ageing Research, School of Medicine, Hangzhou Normal University, Hangzhou, Zhejiang, China.; Department of Immunology, Central Eastern Clinical School, Monash University, Melbourne, Vitoria, Australia.; Hudson Institute of Medical Research, Clayton, Victoria, Australia.; Department of Molecular and Translational Science, Monash University, Clayton, Victoria, Australia.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2020 Mar; Vol. 38 (4), pp. 1071-1082. Date of Electronic Publication: 2019 Mar 27.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Antiviral Agents/*chemistry
Benzimidazoles/*chemistry
Viral Nonstructural Proteins/*chemistry
Algorithms ; Antiviral Agents/pharmacology ; Benzimidazoles/pharmacology ; Binding Sites ; Dose-Response Relationship, Drug ; Ligands ; Models, Theoretical ; Protein Binding ; Viral Nonstructural Proteins/antagonists & inhibitors
Czasopismo naukowe
Tytuł :
Synthesis of novel 5-substituted-2-aminotetralin analogs: 5-HT 1A and 5-HT 7 G protein-coupled receptor affinity, 3D-QSAR and molecular modeling.
Autorzy :
Perry CK; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA. Electronic address: .
Casey AB; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA.
Felsing DE; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA.
Vemula R; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA.
Zaka M; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA.
Herrington NB; Department of Medicinal Chemistry & Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 23298, USA.
Cui M; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA.
Kellogg GE; Department of Medicinal Chemistry & Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 23298, USA.
Canal CE; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA.
Booth RG; Center for Drug Discovery, Department of Pharmaceutical Sciences, Department of Chemistry & Chemical Biology, Northeastern University, Boston, MA 02115, USA.
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Źródło :
Bioorganic & medicinal chemistry [Bioorg Med Chem] 2020 Feb 01; Vol. 28 (3), pp. 115262. Date of Electronic Publication: 2019 Dec 12.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Quantitative Structure-Activity Relationship*
Receptor, Serotonin, 5-HT1A/*metabolism
Receptors, Serotonin/*metabolism
Tetrahydronaphthalenes/*pharmacology
Dose-Response Relationship, Drug ; Humans ; Ligands ; Models, Molecular ; Molecular Structure ; Stereoisomerism ; Tetrahydronaphthalenes/chemical synthesis ; Tetrahydronaphthalenes/chemistry
Czasopismo naukowe
Tytuł :
Pharmacophore modeling, 3D-QSAR, synthesis, and anti-lung cancer evaluation of novel thieno[2,3-d][1,2,3]triazines targeting EGFR.
Autorzy :
Elrayess R; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt.
Abdel Aziz YM; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt.
Elgawish MS; Department of Medicinal Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt.
Elewa M; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt.
Elshihawy HA; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt.
Said MM; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt.
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Źródło :
Archiv der Pharmazie [Arch Pharm (Weinheim)] 2020 Feb; Vol. 353 (2), pp. e1900108. Date of Electronic Publication: 2020 Jan 02.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antineoplastic Agents/*pharmacology
Lung Neoplasms/*drug therapy
Triazines/*pharmacology
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Proliferation/drug effects ; Density Functional Theory ; Dose-Response Relationship, Drug ; ErbB Receptors/antagonists & inhibitors ; ErbB Receptors/metabolism ; Humans ; Lung Neoplasms/metabolism ; Lung Neoplasms/pathology ; Models, Molecular ; Molecular Structure ; Triazines/chemical synthesis ; Triazines/chemistry ; Tumor Cells, Cultured
Czasopismo naukowe
Tytuł :
Novel quantitative structure-activity relationship model to predict activities of natural products against COVID-19.
Autorzy :
Si Y; College of Life Sciences, Qingdao University, Qingdao, China.
Xu X; College of Life Sciences, Qingdao University, Qingdao, China.
Hu Y; College of Life Sciences, Qingdao University, Qingdao, China.
Si H; State Key Laboratory of Biopolysaccharide Fiber Forming and Ecological Textile, Qingdao University, Qingdao, China.
Zhai H; Department of Chemistry, Lanzhou University, Lanzhou, China.
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Źródło :
Chemical biology & drug design [Chem Biol Drug Des] 2021 Apr; Vol. 97 (4), pp. 978-983. Date of Electronic Publication: 2021 Jan 17.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Quantitative Structure-Activity Relationship*
Biological Products/*therapeutic use
COVID-19/*drug therapy
Algorithms ; Biological Products/pharmacology ; COVID-19/pathology ; COVID-19/virology ; Heuristics ; Humans ; Inhibitory Concentration 50 ; SARS-CoV-2/drug effects ; SARS-CoV-2/isolation & purification
Czasopismo naukowe
Tytuł :
Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry.
Autorzy :
Schmidt S; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
Schindler M; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
Faber D; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
Hager J; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Feb; Vol. 32 (2), pp. 151-174. Date of Electronic Publication: 2021 Feb 02.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Daphnia/*drug effects
Fishes/*metabolism
Larva/*drug effects
Toxicity Tests/*veterinary
Animals ; Least-Squares Analysis ; Models, Biological ; Toxicity Tests/instrumentation
Czasopismo naukowe
Tytuł :
Quality of life more than 10 years after radiotherapy for localized prostate cancer-impact of time after treatment and prescription dose.
Autorzy :
Pinkawa M; Department of Radiation Oncology, RWTH Aachen University, Pauwelsstrasse 30, 52072, Aachen, Germany. .; Department of Radiation Oncology, MediClin Robert Janker Klinik, Villenstr. 8, 53129, Bonn, Germany. .
Gharib A; Department of Radiation Oncology, RWTH Aachen University, Pauwelsstrasse 30, 52072, Aachen, Germany.
Schlenter M; Department of Radiation Oncology, RWTH Aachen University, Pauwelsstrasse 30, 52072, Aachen, Germany.
Timm L; Department of Radiation Oncology, RWTH Aachen University, Pauwelsstrasse 30, 52072, Aachen, Germany.; Department of Radiation Oncology, MediClin Robert Janker Klinik, Villenstr. 8, 53129, Bonn, Germany.
Eble MJ; Department of Radiation Oncology, RWTH Aachen University, Pauwelsstrasse 30, 52072, Aachen, Germany.
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Źródło :
Quality of life research : an international journal of quality of life aspects of treatment, care and rehabilitation [Qual Life Res] 2021 Feb; Vol. 30 (2), pp. 437-443. Date of Electronic Publication: 2020 Oct 09.
Typ publikacji :
Journal Article
MeSH Terms :
Dose-Response Relationship, Drug*
Prostatic Neoplasms/*radiotherapy
Quality of Life/*psychology
Aged ; Aged, 80 and over ; Humans ; Male ; Middle Aged ; Prescriptions ; Prostatic Neoplasms/psychology ; Time Factors
Czasopismo naukowe
Tytuł :
An insight into selective and potent inhibition of histone deacetylase 8 through induced-fit docking, pharmacophore modeling and QSAR studies.
Autorzy :
Kashyap K; Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi, India.
Kakkar R; Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2020 Jan; Vol. 38 (1), pp. 48-65. Date of Electronic Publication: 2019 Feb 07.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Histone Deacetylase Inhibitors/*chemistry
Histone Deacetylases/*chemistry
Repressor Proteins/*chemistry
Binding Sites ; Catalytic Domain ; Dose-Response Relationship, Drug ; Drug Design ; Histone Deacetylase Inhibitors/pharmacology ; Humans ; Hydrophobic and Hydrophilic Interactions ; Ligands ; Molecular Structure ; Protein Binding ; Repressor Proteins/antagonists & inhibitors
Czasopismo naukowe
Tytuł :
Design, synthesis and 3D-QSAR analysis of novel thiopyranopyrimidine derivatives as potential antitumor agents inhibiting A549 and Hela cancer cells.
Autorzy :
Zhao B; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, 605 Fenglin Road, Nanchang, Jiangxi, 330013, China; College of Pharmacy, Jiangxi University of Traditional Chinese Medicine, Nanchang, 330004, China.
Zhao C; Department of Sports Medicine, The First Hospital of Jilin University, 71 Xinmin Road, Changchun, Jilin, 130021, China.
Hu X; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, 605 Fenglin Road, Nanchang, Jiangxi, 330013, China.
Xu S; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, 605 Fenglin Road, Nanchang, Jiangxi, 330013, China. Electronic address: .
Lan Z; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, 605 Fenglin Road, Nanchang, Jiangxi, 330013, China.
Guo Y; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, 605 Fenglin Road, Nanchang, Jiangxi, 330013, China.
Yang Z; College of Pharmacy, Jiangxi University of Traditional Chinese Medicine, Nanchang, 330004, China.
Zhu W; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, 605 Fenglin Road, Nanchang, Jiangxi, 330013, China. Electronic address: .
Zheng P; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, 605 Fenglin Road, Nanchang, Jiangxi, 330013, China. Electronic address: .
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Źródło :
European journal of medicinal chemistry [Eur J Med Chem] 2020 Jan 01; Vol. 185, pp. 111809. Date of Electronic Publication: 2019 Oct 24.
Typ publikacji :
Journal Article
MeSH Terms :
Drug Design*
Quantitative Structure-Activity Relationship*
Acrylamides/*pharmacology
Aniline Compounds/*pharmacology
Antineoplastic Agents/*pharmacology
A549 Cells ; Acrylamides/chemical synthesis ; Acrylamides/chemistry ; Aniline Compounds/chemical synthesis ; Aniline Compounds/chemistry ; Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Apoptosis/drug effects ; Cell Cycle/drug effects ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; HeLa Cells ; Humans ; Molecular Docking Simulation ; Molecular Structure ; Tumor Cells, Cultured
Czasopismo naukowe
Tytuł :
The mixture toxicity of heavy metals on Photobacterium phosphoreum and its modeling by ion characteristics-based QSAR.
Autorzy :
Zeng J; School of Life Science, Jinggangshan University, Ji'an, China.
Chen F; School of Life Science, Jinggangshan University, Ji'an, China.
Li M; School of Life Science, Jinggangshan University, Ji'an, China.
Wu L; School of Life Science, Jinggangshan University, Ji'an, China.
Zhang H; School of Life Science, Jinggangshan University, Ji'an, China.
Zou X; School of Life Science, Jinggangshan University, Ji'an, China.
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Źródło :
PloS one [PLoS One] 2019 Dec 19; Vol. 14 (12), pp. e0226541. Date of Electronic Publication: 2019 Dec 19 (Print Publication: 2019).
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Quantitative Structure-Activity Relationship*
Metals, Heavy/*chemistry
Metals, Heavy/*toxicity
Photobacterium/*drug effects
Dose-Response Relationship, Drug ; Drug Interactions ; Models, Theoretical
SCR Organism :
Photobacterium phosphoreum
Czasopismo naukowe
Tytuł :
Optimization of the chromone scaffold through QSAR and docking studies: Identification of potent inhibitors of ABCG2.
Autorzy :
Roussel E; Univ. Grenoble Alpes, CNRS, DPM UMR 5063, F-38041, Grenoble, France; Univ. Grenoble Alpes, CNRS, DCM UMR 5250, F-38041, Grenoble, France; Drug Resistance Mechanisms and Membrane Proteins Laboratory, BMSSI UMR 5086 CNRS/Université Lyon 1, Institut de Biologie et Chimie des Protéines, Lyon, France.
Tran-Nguyen VK; Univ. Grenoble Alpes, CNRS, DPM UMR 5063, F-38041, Grenoble, France.
Bouhedjar K; Centre de Recherche en Biotechnologie (CRBt), BP 73 UV 03, Ali Mendjeli Nouvelle Ville, Constantine, Algeria; Laboratoire de Synthèse et Biocatalyse Organique, Département de Chimie, Faculté des Sciences, Université Badji Mokhtar Annaba, BP 12, 23000, Annaba, Algeria.
Dems MA; Centre de Recherche en Biotechnologie (CRBt), BP 73 UV 03, Ali Mendjeli Nouvelle Ville, Constantine, Algeria; Laboratoire de Chimie des Matériaux et des Vivants, Univ Hadj-Lakhdar Batna, Algeria.
Belaidi A; Centre de Recherche en Biotechnologie (CRBt), BP 73 UV 03, Ali Mendjeli Nouvelle Ville, Constantine, Algeria.
Matougui B; Centre de Recherche en Biotechnologie (CRBt), BP 73 UV 03, Ali Mendjeli Nouvelle Ville, Constantine, Algeria.
Peres B; Univ. Grenoble Alpes, CNRS, DPM UMR 5063, F-38041, Grenoble, France.
Azioune A; Centre de Recherche en Biotechnologie (CRBt), BP 73 UV 03, Ali Mendjeli Nouvelle Ville, Constantine, Algeria.
Renaudet O; Univ. Grenoble Alpes, CNRS, DCM UMR 5250, F-38041, Grenoble, France.
Falson P; Drug Resistance Mechanisms and Membrane Proteins Laboratory, BMSSI UMR 5086 CNRS/Université Lyon 1, Institut de Biologie et Chimie des Protéines, Lyon, France.
Boumendjel A; Univ. Grenoble Alpes, CNRS, DPM UMR 5063, F-38041, Grenoble, France. Electronic address: .
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Źródło :
European journal of medicinal chemistry [Eur J Med Chem] 2019 Dec 15; Vol. 184, pp. 111772. Date of Electronic Publication: 2019 Oct 10.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Quantitative Structure-Activity Relationship*
ATP Binding Cassette Transporter, Subfamily G, Member 2/*antagonists & inhibitors
Chromones/*pharmacology
Neoplasm Proteins/*antagonists & inhibitors
ATP Binding Cassette Transporter, Subfamily G, Member 2/metabolism ; Cells, Cultured ; Chromones/chemical synthesis ; Chromones/chemistry ; Dose-Response Relationship, Drug ; HEK293 Cells ; Humans ; Molecular Structure ; Neoplasm Proteins/metabolism
Czasopismo naukowe
Tytuł :
Anti-hepatitis-C virus activity and QSAR study of certain thiazolidinone and thiazolotriazine derivatives as potential NS5B polymerase inhibitors.
Autorzy :
Hassan GS; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Badr University, Cairo, 11829, Egypt.
Georgey HH; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, 11562, Egypt. Electronic address: .
Mohammed EZ; Pharmaceutical Chemistry Department, Faculty of Pharmacy, October 6 University, Giza, 12585, Egypt.
Omar FA; Pharmaceutical Chemistry Department, Faculty of Pharmacy, October 6 University, Giza, 12585, Egypt.
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Źródło :
European journal of medicinal chemistry [Eur J Med Chem] 2019 Dec 15; Vol. 184, pp. 111747. Date of Electronic Publication: 2019 Oct 01.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antiviral Agents/*pharmacology
Hepacivirus/*drug effects
Protease Inhibitors/*pharmacology
Viral Nonstructural Proteins/*antagonists & inhibitors
Antiviral Agents/chemical synthesis ; Antiviral Agents/chemistry ; Cell Line ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Hepacivirus/metabolism ; Humans ; Models, Molecular ; Molecular Structure ; Protease Inhibitors/chemical synthesis ; Protease Inhibitors/chemistry ; Thiazoles/chemical synthesis ; Thiazoles/chemistry ; Thiazoles/pharmacology ; Thiazolidines/chemical synthesis ; Thiazolidines/chemistry ; Thiazolidines/pharmacology ; Triazines/chemical synthesis ; Triazines/chemistry ; Triazines/pharmacology ; Viral Nonstructural Proteins/metabolism
Czasopismo naukowe
Tytuł :
Combined HQSAR method and molecular docking study on genotoxicity mechanism of quinolones with higher genotoxicity.
Autorzy :
Zhao X; College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China.; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China.
Wang X; College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China.; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China.
Li Y; College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China. .; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China. .
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Źródło :
Environmental science and pollution research international [Environ Sci Pollut Res Int] 2019 Dec; Vol. 26 (34), pp. 34830-34853. Date of Electronic Publication: 2019 Oct 26.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Anti-Bacterial Agents/*chemistry
Quinolones/*chemistry
Anti-Bacterial Agents/toxicity ; Ciprofloxacin/analogs & derivatives ; DNA Damage/drug effects ; Gram-Negative Bacteria/drug effects ; Gram-Positive Bacteria/drug effects ; Molecular Docking Simulation ; Quinolones/toxicity ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
In vitro antitumor activity, ADME-Tox and 3D-QSAR of synthesized and selected natural styryl lactones.
Autorzy :
Vukic VR; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia. Electronic address: .
Loncar DM; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Vukic DV; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Jevric LR; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Benedekovic G; University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia.
Francuz J; University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia.
Kojic V; University of Novi Sad, Faculty of Medicine, Oncology Institute of Vojvodina, Put Dr Goldmana 4, 21204 Sremska Kamenica, Serbia.
Karadzic Banjac MZ; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Popsavin V; University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia; Serbian Academy of Sciences and Arts, Knez Mihajlova 35, 11000 Belgrade, Serbia.
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Źródło :
Computational biology and chemistry [Comput Biol Chem] 2019 Dec; Vol. 83, pp. 107112. Date of Electronic Publication: 2019 Aug 23.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antineoplastic Agents, Phytogenic/*pharmacology
Biological Products/*pharmacology
Lactones/*pharmacology
Styrenes/*pharmacology
Antineoplastic Agents, Phytogenic/chemistry ; Antineoplastic Agents, Phytogenic/metabolism ; Biological Products/chemistry ; Biological Products/metabolism ; Cell Proliferation/drug effects ; Computer Simulation ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Lactones/chemistry ; Lactones/metabolism ; Models, Molecular ; PC-3 Cells ; Styrenes/chemistry ; Styrenes/metabolism
Czasopismo naukowe

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