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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 :
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 :
Integrated Binary QSAR-Driven Virtual Screening and In Vitro Studies for Finding Novel hMAO-B-Selective Inhibitors.
Autorzy :
Is YS; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734 Istanbul, Turkey.; Department of Chemistry, Istanbul Technical University, 34467 Istanbul, Turkey.; Department of Chemical Technology, Istanbul Gedik University, 34876 Istanbul, Turkey.
Aksoydan B; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734 Istanbul, Turkey.; Neuroscience Program, Graduate School of Health Sciences, Bahçeşehir University, 34349 Istanbul, Turkey.
Senturk M; Department of Biochemistry, Faculty of Pharmacy, Agri Ibrahim Cecen University, 04100 Agri, Turkey.
Yurtsever M; Department of Chemistry, Istanbul Technical University, 34467 Istanbul, Turkey.
Durdagi S; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734 Istanbul, Turkey.; Neuroscience Program, Graduate School of Health Sciences, Bahçeşehir University, 34349 Istanbul, Turkey.; Virtual Drug Screening and Development Laboratory, School of Medicine, Bahcesehir University, 34734 Istanbul, Turkey.
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Źródło :
Journal of chemical information and modeling [J Chem Inf Model] 2020 Aug 24; Vol. 60 (8), pp. 4047-4055. Date of Electronic Publication: 2020 Aug 03.
Typ publikacji :
Journal Article
MeSH Terms :
Monoamine Oxidase Inhibitors*/toxicity
Quantitative Structure-Activity Relationship*
Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Monoamine Oxidase/metabolism ; 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 :
Structure-activity relationship analysis of 3-phenylpyrazole derivatives as androgen receptor antagonists.
Autorzy :
Han W; School of Pharmacy, Lanzhou University, Lanzhou, China.
Li J; School of Pharmacy, Lanzhou University, Lanzhou, China.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2020 Jun; Vol. 38 (9), pp. 2582-2591. Date of Electronic Publication: 2019 Jul 05.
Typ publikacji :
Journal Article
MeSH Terms :
Androgen Receptor Antagonists*/pharmacology
Quantitative Structure-Activity Relationship*
Humans ; Male ; Molecular Conformation ; Molecular Docking Simulation ; Receptors, Androgen ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Generating accurate in silico predictions of acute aquatic toxicity for a range of organic chemicals: Towards similarity-based machine learning methods.
Autorzy :
Gajewicz-Skretna A; Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland. Electronic address: .
Furuhama A; Center for Health and Environmental Risk Research, National Institute for Environmental Studies (NIES), 16-2 Onogawa, Tsukuba, 305-8506, Japan; Division of Genetics and Mutagenesis, National Institute of Health Sciences (NIHS), 3-25-26 Tonomachi, Kawasaki-ku, Kawasaki City, Kanagawa, 210-9501, Japan.
Yamamoto H; Center for Health and Environmental Risk Research, National Institute for Environmental Studies (NIES), 16-2 Onogawa, Tsukuba, 305-8506, Japan.
Suzuki N; Center for Health and Environmental Risk Research, National Institute for Environmental Studies (NIES), 16-2 Onogawa, Tsukuba, 305-8506, Japan.
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Źródło :
Chemosphere [Chemosphere] 2021 Oct; Vol. 280, pp. 130681. Date of Electronic Publication: 2021 Apr 30.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Water Pollutants, Chemical*/toxicity
Animals ; Computer Simulation ; Daphnia ; Machine Learning ; Organic Chemicals/toxicity
Czasopismo naukowe
Tytuł :
Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse.
Autorzy :
Sun G; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China. Electronic address: .
Zhang Y; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Pei L; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Lou Y; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Mu Y; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Yun J; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Li F; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Wang Y; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Hao Z; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Xi S; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Li C; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Chen C; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Zhao L; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China. Electronic address: .
Zhang N; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Zhong R; Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
Peng Y; National Engineering Laboratory for Advanced Municipal Wastewater Treatment and Reuse Technology, College of Environmental and Chemical Engineering, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China.
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Źródło :
Ecotoxicology and environmental safety [Ecotoxicol Environ Saf] 2021 Oct 01; Vol. 222, pp. 112525. Date of Electronic Publication: 2021 Jul 15.
Typ publikacji :
Journal Article
MeSH Terms :
Polycyclic Aromatic Hydrocarbons*/toxicity
Quantitative Structure-Activity Relationship*
Animals ; Lethal Dose 50 ; Linear Models ; Mice ; Rats ; Reproducibility of Results
Czasopismo naukowe
Tytuł :
Ecotoxicological QSAR modeling of the acute toxicity of organic compounds to the freshwater crustacean Thamnocephalus platyurus.
Autorzy :
Lavado GJ; Laboratory of Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, via Mario Negri 2, 20156, Milan, Italy.
Baderna D; Laboratory of Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, via Mario Negri 2, 20156, Milan, Italy. Electronic address: .
Gadaleta D; Laboratory of Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, via Mario Negri 2, 20156, Milan, Italy.
Ultre M; ECOTOX LDS S.r.l., via G. Battista Vico 7, 20010, Milan, Italy.
Roy K; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, 188 Raja S C Mullick Road, 700032, Kolkata, India.
Benfenati E; Laboratory of Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, via Mario Negri 2, 20156, Milan, Italy.
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Źródło :
Chemosphere [Chemosphere] 2021 Oct; Vol. 280, pp. 130652. Date of Electronic Publication: 2021 May 08.
Typ publikacji :
Journal Article
MeSH Terms :
Anostraca*
Quantitative Structure-Activity Relationship*
Animals ; Ecotoxicology ; Fresh Water ; Organic Chemicals
Czasopismo naukowe
Tytuł :
Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand- and structure-based virtual screening.
Autorzy :
Sirous H; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran. Electronic address: .
Campiani G; Department of Excellence of Biotechnology, Chemistry and Pharmacy, 2018-2022, University of Siena, Via Aldo Moro 2, I-53100 Siena, Italy.
Calderone V; Department of Pharmacy, University of Pisa, Via Bonanno 6, I-56126 Pisa, Italy.
Brogi S; Department of Pharmacy, University of Pisa, Via Bonanno 6, I-56126 Pisa, Italy. Electronic address: .
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Źródło :
Computers in biology and medicine [Comput Biol Med] 2021 Oct; Vol. 137, pp. 104808. Date of Electronic Publication: 2021 Aug 26.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Histone Deacetylase Inhibitors/pharmacology ; Ligands ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
A corneal-PAMPA-based in silico model for predicting corneal permeability.
Autorzy :
Vincze A; Department of Chemical and Environmental Process Engineering, Budapest University of Technology and Economics, Műegyetem Rakpart 3., 1111, Budapest, Hungary.
Dargó G; Department of Chemical and Environmental Process Engineering, Budapest University of Technology and Economics, Műegyetem Rakpart 3., 1111, Budapest, Hungary.
Rácz A; Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Magyar Tudósok Krt. 2., 1117, Budapest, Hungary. Electronic address: .
Balogh GT; Department of Chemical and Environmental Process Engineering, Budapest University of Technology and Economics, Műegyetem Rakpart 3., 1111, Budapest, Hungary; Department of Pharmacodynamics and Biopharmacy, University of Szeged, Eötvös u. 6., 6720, Szeged, Hungary. Electronic address: .
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Źródło :
Journal of pharmaceutical and biomedical analysis [J Pharm Biomed Anal] 2021 Sep 05; Vol. 203, pp. 114218. Date of Electronic Publication: 2021 Jun 17.
Typ publikacji :
Journal Article
MeSH Terms :
Membranes, Artificial*
Quantitative Structure-Activity Relationship*
Caco-2 Cells ; Cell Membrane Permeability ; Computer Simulation ; Humans ; Permeability
Czasopismo naukowe
Tytuł :
The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method.
Autorzy :
Toropov AA; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy.
Toropova AP; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy.
Benfenati E; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Sep; Vol. 32 (9), pp. 689-698. Date of Electronic Publication: 2021 Jul 23.
Typ publikacji :
Journal Article
MeSH Terms :
Monte Carlo Method*
Quantitative Structure-Activity Relationship*
Antiviral Agents/*pharmacology
COVID-19/*drug therapy
SARS-CoV-2/*drug effects
Humans
Czasopismo naukowe
Tytuł :
QSAR analysis of sodium glucose co-transporter 2 (SGLT2) inhibitors for anti-hyperglycaemic lead development.
Autorzy :
Gandhi A; Department of Chemistry, Government College of Arts and Science, Aurangabad, Maharashtra, India.
Masand V; Department of Chemistry, Vidya Bharati Mahavidyalaya, Amravati, Maharashtra, India.
Zaki MEA; Department of Chemistry, College of Science, Al-Imam Mohammad Ibn Saud Islamic University, Riyadh, Saudi Arabia.
Al-Hussain SA; Department of Chemistry, College of Science, Al-Imam Mohammad Ibn Saud Islamic University, Riyadh, Saudi Arabia.
Ghorbal AB; Department of Mathematics and Statistics, College of Sciences, Al-Imam Mohammad Ibn Saud Islamic University, Riyadh, Saudi Arabia.
Chapolikar A; Department of Chemistry, Government College of Arts and Science, Aurangabad, Maharashtra, India.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Sep; Vol. 32 (9), pp. 731-744.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Sodium-Glucose Transporter 2 Inhibitors/*chemistry
Sodium-Glucose Transporter 2 Inhibitors/*pharmacology
Databases, Chemical ; Glucosides/chemistry ; Glucosides/pharmacology ; Linear Models
Czasopismo naukowe
Tytuł :
Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells.
Autorzy :
Toropova AP; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156, Milano, Italy. Electronic address: .
Toropov AA; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156, Milano, Italy.
Leszczynska D; Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS, 39217-0510, USA.
Leszczynski J; Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, 1325 Lynch Street, Jackson, MS, 39217, USA.
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Źródło :
Computers in biology and medicine [Comput Biol Med] 2021 Sep; Vol. 136, pp. 104720. Date of Electronic Publication: 2021 Aug 02.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Metal Nanoparticles*
Quantitative Structure-Activity Relationship*
A549 Cells ; Gold ; Humans ; Monte Carlo Method ; Software
Czasopismo naukowe
Tytuł :
Ligand-based design approach of potential Bcl-2 inhibitors for cancer chemotherapy.
Autorzy :
Arakal NG; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bangalore, India.
Sharma V; Department of Pharmaceutics, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bangalore, India.
Kumar A; Department of Pharmacology, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bangalore, India.
Kavya B; Department of Pharmacology, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bangalore, India.
Devadath NG; Department of Pharmacology, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bangalore, India.
Kumar SB; Department of Biotechnology, M S Ramaiah Institute of Technology, Bangalore, India.
Murthy KT; Department of Biotechnology, M S Ramaiah Institute of Technology, Bangalore, India.
Murahari M; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bangalore, India. Electronic address: .
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Źródło :
Computer methods and programs in biomedicine [Comput Methods Programs Biomed] 2021 Sep; Vol. 209, pp. 106347. Date of Electronic Publication: 2021 Aug 08.
Typ publikacji :
Journal Article
MeSH Terms :
Neoplasms*/drug therapy
Quantitative Structure-Activity Relationship*
Animals ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Rats
Czasopismo naukowe
Tytuł :
A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors.
Autorzy :
Shamsi E; Department of Computer Science, Faculty of Mathematics, University of Sistan and Baluchestan, Zahedan, Iran.
Rahati A; Department of Computer Science, Faculty of Mathematics, University of Sistan and Baluchestan, Zahedan, Iran.
Dehghanian E; Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Sep; Vol. 32 (9), pp. 745-767.
Typ publikacji :
Journal Article
MeSH Terms :
Machine Learning*
Quantitative Structure-Activity Relationship*
Cholinesterase Inhibitors/*chemistry
Cholinesterase Inhibitors/*pharmacology
Acetylcholinesterase/metabolism ; Butyrylcholinesterase/metabolism ; Databases, Chemical ; Molecular Docking Simulation ; Reproducibility of Results
Czasopismo naukowe
Tytuł :
Functional modification of HHCB: Strategy for obtaining environmentally friendly derivatives.
Autorzy :
Li X; Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Faculty of Engineering and Applied Science, Memorial University, St. John's, Newfoundland, Canada A1B 3X5. Electronic address: .
Gu W; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China. Electronic address: .
Chen B; Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Faculty of Engineering and Applied Science, Memorial University, St. John's, Newfoundland, Canada A1B 3X5. Electronic address: .
Zhu Z; Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Faculty of Engineering and Applied Science, Memorial University, St. John's, Newfoundland, Canada A1B 3X5. Electronic address: .
Zhang B; Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Faculty of Engineering and Applied Science, Memorial University, St. John's, Newfoundland, Canada A1B 3X5. Electronic address: .
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Źródło :
Journal of hazardous materials [J Hazard Mater] 2021 Aug 15; Vol. 416, pp. 126116. Date of Electronic Publication: 2021 May 25.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Cosmetics*
Quantitative Structure-Activity Relationship*
Benzopyrans ; Biotransformation ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation
Czasopismo naukowe
Tytuł :
The Crystal Structure of the Ca -ATPase 1 from Listeria monocytogenes reveals a Pump Primed for Dephosphorylation.
Autorzy :
Hansen SB; Department of Molecular Biology and Genetics, Aarhus University, Denmark; The Danish Research Institute for Translational Neuroscience (DANDRITE), Nordic EMBL Partnership for Molecular Medicine, Denmark.
Dyla M; Department of Molecular Biology and Genetics, Aarhus University, Denmark; The Danish Research Institute for Translational Neuroscience (DANDRITE), Nordic EMBL Partnership for Molecular Medicine, Denmark.
Neumann C; Department of Molecular Biology and Genetics, Aarhus University, Denmark; The Danish Research Institute for Translational Neuroscience (DANDRITE), Nordic EMBL Partnership for Molecular Medicine, Denmark.
Quistgaard EMH; Department of Molecular Biology and Genetics, Aarhus University, Denmark; The Danish Research Institute for Translational Neuroscience (DANDRITE), Nordic EMBL Partnership for Molecular Medicine, Denmark.
Andersen JL; Department of Molecular Biology and Genetics, Aarhus University, Denmark; The Danish Research Institute for Translational Neuroscience (DANDRITE), Nordic EMBL Partnership for Molecular Medicine, Denmark.
Kjaergaard M; Department of Molecular Biology and Genetics, Aarhus University, Denmark; The Danish Research Institute for Translational Neuroscience (DANDRITE), Nordic EMBL Partnership for Molecular Medicine, Denmark; Aarhus Institute of Advanced Studies (AIAS), Denmark; The Danish National Research Foundation Center for Proteins in Memory (PROMEMO), Denmark.
Nissen P; Department of Molecular Biology and Genetics, Aarhus University, Denmark; The Danish Research Institute for Translational Neuroscience (DANDRITE), Nordic EMBL Partnership for Molecular Medicine, Denmark; The Danish National Research Foundation Center for Proteins in Memory (PROMEMO), Denmark. Electronic address: .
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Źródło :
Journal of molecular biology [J Mol Biol] 2021 Aug 06; Vol. 433 (16), pp. 167015. Date of Electronic Publication: 2021 Apr 30.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Binding Sites*
Models, Molecular*
Protein Binding*
Protein Conformation*
Structure-Activity Relationship*
Listeria monocytogenes/*enzymology
Sarcoplasmic Reticulum Calcium-Transporting ATPases/*chemistry
Sarcoplasmic Reticulum Calcium-Transporting ATPases/*metabolism
Calcium/chemistry ; Calcium/metabolism ; Crystallography, X-Ray ; Phosphorylation
Czasopismo naukowe
Tytuł :
Study on quantitative structure-biodegradability relationships of amine collectors by GFA-ANN method.
Autorzy :
Wang X; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China.
Liu W; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China; Guangdong Institute of Resources Comprehensive Utilization, Guangzhou 510650, China; Guangdong Provincial Key Laboratory of Development and Comprehensive Utilization of Mineral Resources, Guangzhou 510650, China. Electronic address: .
Duan H; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China. Electronic address: .
Fang P; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China.
Zhang N; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China.
Zhou X; Guangdong Institute of Resources Comprehensive Utilization, Guangzhou 510650, China; Guangdong Provincial Key Laboratory of Development and Comprehensive Utilization of Mineral Resources, Guangzhou 510650, China.
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Źródło :
Journal of hazardous materials [J Hazard Mater] 2021 Aug 05; Vol. 415, pp. 125628. Date of Electronic Publication: 2021 Mar 11.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Amines*
Quantitative Structure-Activity Relationship*
Biodegradation, Environmental ; Neural Networks, Computer ; Quaternary Ammonium Compounds
Czasopismo naukowe
Tytuł :
Double focus in the modelling of anti-influenza properties of 2-iminobenzimidazolines: pharmacology and toxicology.
Autorzy :
Pereira IV; Departamento de Química, Instituto de Ciências Naturais, Universidade Federal de Lavras, 37200-900, Lavras, MG, Brazil.
de Freitas MP; Departamento de Química, Instituto de Ciências Naturais, Universidade Federal de Lavras, 37200-900, Lavras, MG, Brazil.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Aug; Vol. 32 (8), pp. 643-654. Date of Electronic Publication: 2021 Jul 20.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antiviral Agents/*chemistry
Antiviral Agents/*pharmacology
Benzimidazoles/*chemistry
Antiviral Agents/toxicity ; Benzimidazoles/pharmacology ; Databases, Pharmaceutical ; Humans ; Hydrogen Bonding ; Influenza, Human/drug therapy
Czasopismo naukowe
Tytuł :
Insight into the structural requirement of aryl sulphonamide based gelatinases (MMP-2 and MMP-9) inhibitors - Part I: 2D-QSAR, 3D-QSAR topomer CoMFA and Naïve Bayes studies - First report of 3D-QSAR Topomer CoMFA analysis for MMP-9 inhibitors and jointly inhibitors of gelatinases together.
Autorzy :
Das S; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Amin SA; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Jha T; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Aug; Vol. 32 (8), pp. 655-687.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Matrix Metalloproteinase Inhibitors/*chemistry
Matrix Metalloproteinase Inhibitors/*pharmacology
Sulfonamides/*chemistry
Bayes Theorem ; Databases, Pharmaceutical ; Dipeptides/chemistry ; Glycine/chemistry ; Humans ; Matrix Metalloproteinase 2/chemistry ; Matrix Metalloproteinase 2/metabolism ; Matrix Metalloproteinase 9/chemistry ; Matrix Metalloproteinase 9/metabolism ; Matrix Metalloproteinase Inhibitors/metabolism ; Peptidomimetics/chemistry ; Peptidomimetics/pharmacology ; Regression Analysis ; Sulfonamides/pharmacology
Czasopismo naukowe

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