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Tytuł:
Computational Approach to Drug Penetration across the Blood-Brain and Blood-Milk Barrier Using Chromatographic Descriptors.
Autorzy:
Karolina W; Department of Analytical Chemistry, Faculty of Pharmacy, Medical University of Lodz, 90-419 Lodz, Poland.
Agata R; Department of Analytical Chemistry, Faculty of Pharmacy, Medical University of Lodz, 90-419 Lodz, Poland.
Elżbieta B; Department of Analytical Chemistry, Faculty of Pharmacy, Medical University of Lodz, 90-419 Lodz, Poland.
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Źródło:
Cells [Cells] 2023 Jan 27; Vol. 12 (3). Date of Electronic Publication: 2023 Jan 27.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Blood-Brain Barrier*/metabolism
Quantitative Structure-Activity Relationship*
Humans ; Milk, Human ; Chromatography, High Pressure Liquid ; Linear Models
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug-Enzyme Interactions.
Autorzy:
Concu R; , Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal.
Cordeiro MNDS; , Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal.
Pérez-Pérez M; CINBIO, Department of Computer Science, ESEI-Escuela Superior de Ingeniería Informática, Universidade de Vigo, 32004 Ourense, Spain.; SING Research Group, Galicia Sur Health Research Institute (IIS Galicia Sur), SERGAS-UVIGO, 36213 Vigo, Spain.
Fdez-Riverola F; CINBIO, Department of Computer Science, ESEI-Escuela Superior de Ingeniería Informática, Universidade de Vigo, 32004 Ourense, Spain.; SING Research Group, Galicia Sur Health Research Institute (IIS Galicia Sur), SERGAS-UVIGO, 36213 Vigo, Spain.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Jan 25; Vol. 28 (3). Date of Electronic Publication: 2023 Jan 25.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Software*
Neural Networks, Computer ; Machine Learning ; Internet
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES.
Autorzy:
Toropova AP; Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri, 2, 20156 Milano, Italy.
Toropov AA; Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri, 2, 20156 Milano, Italy.
Fjodorova N; National Institute of Chemistry, SI-1000 Ljubljana, Slovenia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Jan 20; Vol. 24 (3). Date of Electronic Publication: 2023 Jan 20.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Software*
Humans ; Molecular Structure ; THP-1 Cells ; Cell Survival ; Computer Simulation ; Oxides ; Monte Carlo Method
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Contribution of Reliable Chromatographic Data in QSAR for Modelling Bisphenol Transport across the Human Placenta Barrier.
Autorzy:
Gély CA; ToxAlim (Research Centre in Food Toxicology), National Research Institute for Agriculture, Food and Environment (INRAE), National Veterinay School of Toulouse (ENVT), University of Toulouse, 31076 Toulouse, France.; Therapeutic Innovations and Resistances (INTHERES), National Research Institute for Agriculture, Food and Environment (INRAE), National Veterinay School of Toulouse (ENVT), University of Toulouse, 31076 Toulouse, France.
Picard-Hagen N; ToxAlim (Research Centre in Food Toxicology), National Research Institute for Agriculture, Food and Environment (INRAE), National Veterinay School of Toulouse (ENVT), University of Toulouse, 31076 Toulouse, France.
Chassan M; Therapeutic Innovations and Resistances (INTHERES), National Research Institute for Agriculture, Food and Environment (INRAE), National Veterinay School of Toulouse (ENVT), University of Toulouse, 31076 Toulouse, France.
Garrigues JC; Molecular Interactions and Chemical and Photochemical Reactivity Laboratory (IMRCP), University of Toulouse, 31062 Toulouse, France.
Gayrard V; ToxAlim (Research Centre in Food Toxicology), National Research Institute for Agriculture, Food and Environment (INRAE), National Veterinay School of Toulouse (ENVT), University of Toulouse, 31076 Toulouse, France.
Lacroix MZ; Therapeutic Innovations and Resistances (INTHERES), National Research Institute for Agriculture, Food and Environment (INRAE), National Veterinay School of Toulouse (ENVT), University of Toulouse, 31076 Toulouse, France.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Jan 04; Vol. 28 (2). Date of Electronic Publication: 2023 Jan 04.
Typ publikacji:
Journal Article
MeSH Terms:
Placenta*
Quantitative Structure-Activity Relationship*
Pregnancy ; Humans ; Female ; Benzhydryl Compounds ; Phenols
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
In silico studies on recreational drugs: 3D quantitative structure activity relationship prediction of classified and de novo designer benzodiazepines.
Autorzy:
Catalani V; Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Research Unit, School of Life and Medical Sciences, University of Hertfordshire, Hatfield, UK.
Floresta G; Department of Analytical, Environmental and Forensic Sciences, King's College London, London, UK.
Botha M; Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Research Unit, School of Life and Medical Sciences, University of Hertfordshire, Hatfield, UK.
Corkery JM; Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Research Unit, School of Life and Medical Sciences, University of Hertfordshire, Hatfield, UK.
Guirguis A; Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Research Unit, School of Life and Medical Sciences, University of Hertfordshire, Hatfield, UK.; Swansea University Medical School, The Grove, Swansea University, Swansea, UK.
Vento A; Department of Psychology, Guglielmo Marconi University, Rome, Italy.
Abbate V; Department of Analytical, Environmental and Forensic Sciences, King's College London, London, UK.
Schifano F; Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Research Unit, School of Life and Medical Sciences, University of Hertfordshire, Hatfield, UK.
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Źródło:
Chemical biology & drug design [Chem Biol Drug Des] 2023 Jan; Vol. 101 (1), pp. 40-51. Date of Electronic Publication: 2022 Sep 05.
Typ publikacji:
Journal Article
MeSH Terms:
Illicit Drugs*
Quantitative Structure-Activity Relationship*
Ligands ; Models, Molecular
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Neighbourhood Sum Degree-Based Indices and Entropy Measures for Certain Family of Graphene Molecules.
Autorzy:
Yang J; School of Economics and Law, Chaohu University, Chaohu 238000, China.
Konsalraj J; Department of Mathematics, St. Joseph's College of Engineering, OMR, Chennai 600119, India.
Raja S AA; Department of Mathematics, St. Joseph's College of Engineering, OMR, Chennai 600119, India.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Dec 25; Vol. 28 (1). Date of Electronic Publication: 2022 Dec 25.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Graphite*
Humans ; Entropy ; Molecular Structure ; Algorithms
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Quantitative structure-activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes.
Autorzy:
Hamzehali H; Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran.
Lotfi S; Department of Chemistry, Payame Noor University (PNU), Tehran, 19395-4697, Iran.
Ahmadi S; Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran. .
Kumar P; Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, 136119, India.
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Źródło:
Scientific reports [Sci Rep] 2022 Dec 15; Vol. 12 (1), pp. 21708. Date of Electronic Publication: 2022 Dec 15.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Leukemia, Myelogenous, Chronic, BCR-ABL Positive*/drug therapy
Humans ; Imatinib Mesylate/pharmacology ; Reproducibility of Results ; Fusion Proteins, bcr-abl/genetics ; Monte Carlo Method
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Combined Micellar Liquid Chromatography Technique and QSARs Modeling in Predicting the Blood-Brain Barrier Permeation of Heterocyclic Drug-like Compounds.
Autorzy:
Janicka M; Department of Physical Chemistry, Faculty of Chemistry, Institute of Chemical Science, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
Śliwińska A; Doctoral School of Quantitative and Natural Sciences, Maria Curie-Skłodowska University, 20-038 Lublin, Poland.
Sztanke M; Department of Medical Chemistry, Medical University of Lublin, 4A Chodźki Street, 20-093 Lublin, Poland.
Sztanke K; Laboratory of Bioorganic Compounds Synthesis and Analysis, Medical University of Lublin, 4A Chodźki Street, 20-093 Lublin, Poland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Dec 14; Vol. 23 (24). Date of Electronic Publication: 2022 Dec 14.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Blood-Brain Barrier*
Micelles ; Chromatography, Liquid/methods ; Biological Transport
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays.
Autorzy:
García-García Á; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, 46100 Burjassot, Spain.
Julián-Ortiz JV; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, 46100 Burjassot, Spain.
Gálvez J; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, 46100 Burjassot, Spain.
Font D; Departamento de Química, Universitat de Girona, 17071 Girona, Spain.
Ayats C; Departamento de Química, Universitat de Girona, 17071 Girona, Spain.
Guna Serrano MDR; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, 46100 Burjassot, Spain.; Departamento de Microbiología, Facultad de Medicina y Odontología, Universitat de València, 46010 València, Spain.
Muñoz-Collado C; Departamento de Microbiología, Facultad de Medicina y Odontología, Universitat de València, 46010 València, Spain.
Borrás R; Departamento de Microbiología, Facultad de Medicina y Odontología, Universitat de València, 46010 València, Spain.
Villalgordo JM; Departamento de Química, Universitat de Girona, 17071 Girona, Spain.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Dec 01; Vol. 23 (23). Date of Electronic Publication: 2022 Dec 01.
Typ publikacji:
Journal Article
MeSH Terms:
Antitubercular Agents*/pharmacology
Antitubercular Agents*/chemistry
Quantitative Structure-Activity Relationship*
Molecular Structure ; Drug Design ; Databases, Factual
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Synthesis, molecular modelling and QSAR study of new N- phenylacetamide-2-oxoindole benzensulfonamide conjugates as carbonic anhydrase inhibitors with antiproliferative activity.
Autorzy:
Said MF; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Cairo University, Cairo, Egypt.
George RF; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Cairo University, Cairo, Egypt.
Petreni A; Department of NEUROFARBA, Section of Pharmaceutical and Nutraceutical Sciences, University of Florence, Florence, Italy.
Supuran CT; Department of NEUROFARBA, Section of Pharmaceutical and Nutraceutical Sciences, University of Florence, Florence, Italy.
Mohamed NM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Modern University for Technology and Information MTI, Cairo, Egypt.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 701-717.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Acetanilides/*pharmacology
Antineoplastic Agents/*pharmacology
Carbonic Anhydrase Inhibitors/*pharmacology
Carbonic Anhydrases/*metabolism
Indoles/*pharmacology
Sulfonamides/*pharmacology
Acetanilides/chemical synthesis ; Acetanilides/chemistry ; Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Carbonic Anhydrase Inhibitors/chemical synthesis ; Carbonic Anhydrase Inhibitors/chemistry ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Indoles/chemical synthesis ; Indoles/chemistry ; Isoenzymes/antagonists & inhibitors ; Isoenzymes/metabolism ; Models, Molecular ; Molecular Structure ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Synthesis, QSAR modeling, and molecular docking of novel fused 7-deazaxanthine derivatives as adenosine A 2A receptor antagonists.
Autorzy:
Muzychka LV; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Verves EV; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.; Enamine Ltd, Kyiv, Ukraine.
Yaremchuk IO; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Zinchenko AM; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Shishkina SV; Department of X-ray Diffraction Studies and Quantum Chemistry, STC 'Institute for Single Crystals', NAS of Ukraine, Kharkiv, Ukraine.
Semenyuta IV; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Hodyna DM; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Metelytsia LO; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Kovalishyn V; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Smolii OB; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
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Źródło:
Chemical biology & drug design [Chem Biol Drug Des] 2022 Dec; Vol. 100 (6), pp. 1025-1032. Date of Electronic Publication: 2021 Oct 19.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Receptor, Adenosine A2A*
Molecular Docking Simulation ; Adenosine ; Adenosine A2 Receptor Antagonists/pharmacology
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction.
Autorzy:
Lanevskij K; VšĮ 'Aukštieji algoritmai', A.Mickevičiaus 29, LT-08117, Vilnius, Lithuania. .; ACD/Labs, Inc, 8 King Street East, Suite 107, M5C 1B5, Toronto, ON, Canada. .
Didziapetris R; VšĮ 'Aukštieji algoritmai', A.Mickevičiaus 29, LT-08117, Vilnius, Lithuania.; ACD/Labs, Inc, 8 King Street East, Suite 107, M5C 1B5, Toronto, ON, Canada.
Sazonovas A; VšĮ 'Aukštieji algoritmai', A.Mickevičiaus 29, LT-08117, Vilnius, Lithuania.; ACD/Labs, Inc, 8 King Street East, Suite 107, M5C 1B5, Toronto, ON, Canada.
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Źródło:
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2022 Dec; Vol. 36 (12), pp. 837-849. Date of Electronic Publication: 2022 Oct 28.
Typ publikacji:
Journal Article
MeSH Terms:
Ether-A-Go-Go Potassium Channels*/chemistry
Ether-A-Go-Go Potassium Channels*/metabolism
Quantitative Structure-Activity Relationship*
Potassium Channel Blockers/pharmacology ; Potassium Channel Blockers/chemistry ; Ligands ; Databases, Factual
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation.
Autorzy:
Xu Y; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Fan B; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Gao Y; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Chen Y; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Han D; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Lu J; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Liu T; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Gao Q; School of Pharmacy, Xinxiang Medical University, Xinxiang 453003, China.
Zhang JZ; Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.; Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China.; Department of Chemistry, New York University, New York, NY 10003, USA.
Wang M; School of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.; Department of Theoretical Chemistry, Chemical Centre, Lund University, SE-221 00 Lund, Sweden.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Nov 30; Vol. 27 (23). Date of Electronic Publication: 2022 Nov 30.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Antineoplastic Agents*/pharmacology
Molecular Docking Simulation ; Molecular Dynamics Simulation ; Hydrophobic and Hydrophilic Interactions ; Drug Design
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Pharmacophore Synergism in Diverse Scaffold Clinches in Aurora Kinase B.
Autorzy:
Masand VH; Department of Chemistry, Vidya Bharati Mahavidyalaya, Amravati 444602, Maharashtra, India.
Al-Hussain SA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 11623, Saudi Arabia.
Rathore MM; Department of Chemistry, Vidya Bharati Mahavidyalaya, Amravati 444602, Maharashtra, India.
Thakur SD; Department of Chemistry, RDIK and NKD College, Badnera, Amravati 444701, Maharashtra, India.
Akasapu S; Curia Global, Springfield, MO 65807, USA.
Samad A; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tishk International University, Erbil 44001, Iraq.
Al-Mutairi AA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 11623, Saudi Arabia.
Zaki MEA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 11623, Saudi Arabia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Nov 22; Vol. 23 (23). Date of Electronic Publication: 2022 Nov 22.
Typ publikacji:
Journal Article
MeSH Terms:
Pharmacophore*
Quantitative Structure-Activity Relationship*
Aurora Kinase B ; Molecular Docking Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches.
Autorzy:
Cabrera N; Department of Biomedical Engineering, Texas A&M University, College Station, TX, 77843, USA.
Cuesta SA; Department of Chemistry, Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK.; Instituto de Simulación Computacional (ISC-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, 170901, Quito, Ecuador.
Mora JR; Instituto de Simulación Computacional (ISC-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, 170901, Quito, Ecuador. .
Paz JL; Departamento Académico de Química Inorgánica, Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima, Perú.
Márquez EA; Grupo de Investigaciones en Química y Biología, Departamento de Química y Biología, Facultad de Ciencias Básicas, Universidad del Norte, Carrera 51B, Km 5, Vía Puerto Colombia, 081007, Barranquilla, Colombia. .
Espinoza-Montero PJ; Escuela de Ciencias Químicas, Pontificia Universidad Católica del Ecuador, 17012184, Quito, Ecuador.
Marrero-Ponce Y; Grupo de Medicina Molecular y Traslacional (MeM&T), Escuela de Medicina, Colegio de Ciencias de la Salud (COCSA), Universidad San Francisco de Quito (USFQ), Edificio de Especialidades Médicas, Diego de Robles y Vía Interoceánica, 170157, Quito, Pichincha, Ecuador.; Departamento de Ciencias de la Computación, Centro de Investigación Científica y de Educación Superior de Ensenada (CICESE), Ensenada, México.
Pérez N; Colegio de Ciencias e Ingenierías 'El Politécnico', Universidad San Francisco de Quito (USFQ), 170901, Quito, Ecuador.
Contreras-Torres E; CAM - Basque Center for Applied Mathematics, Mazarredo 14, 48009, Bilbao, Basque Country, Spain.
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Źródło:
Scientific reports [Sci Rep] 2022 Nov 19; Vol. 12 (1), pp. 19969. Date of Electronic Publication: 2022 Nov 19.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Molecular Docking Simulation ; Alcohol Oxidoreductases
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structure-Activity Relationship Studies Based on 3D-QSAR CoMFA/CoMSIA for Thieno-Pyrimidine Derivatives as Triple Negative Breast Cancer Inhibitors.
Autorzy:
Kim JH; Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon 21983, Republic of Korea.
Jeong JH; Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon 21983, Republic of Korea.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Nov 17; Vol. 27 (22). Date of Electronic Publication: 2022 Nov 17.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Triple Negative Breast Neoplasms*/drug therapy
Humans ; Models, Molecular
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
An Application of Fit Quality to Screen MDM2/p53 Protein-Protein Interaction Inhibitors.
Autorzy:
Xue X; Department of Medicinal Chemistry, Nanjing University of Chinese Medicine, Nanjing 210023, China. .
Bao G; Department of Medicinal Chemistry, Nanjing University of Chinese Medicine, Nanjing 210023, China. .
Zhang HQ; Department of Medicinal Chemistry, Nanjing University of Chinese Medicine, Nanjing 210023, China. .
Zhao NY; Department of Pharmacy, Red Stone Health Industry International Limited, NO.10 Xianlin Street, Nanjing 210038, China. .
Sun Y; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH 43210, USA. .
Zhang Y; Department of Medicinal Chemistry, Nanjing University of Chinese Medicine, Nanjing 210023, China. .
Wang XL; Department of Medicinal Chemistry, Nanjing University of Chinese Medicine, Nanjing 210023, China. .
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2018 Dec 01; Vol. 23 (12). Date of Electronic Publication: 2018 Dec 01.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*/methods
Quantitative Structure-Activity Relationship*
Protein Binding/*drug effects
Proto-Oncogene Proteins c-mdm2/*chemistry
Tumor Suppressor Protein p53/*chemistry
Cell Line, Tumor ; Drug Screening Assays, Antitumor ; Humans ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Proto-Oncogene Proteins c-mdm2/metabolism ; Reproducibility of Results ; Small Molecule Libraries ; Structure-Activity Relationship ; Tumor Suppressor Protein p53/metabolism
Czasopismo naukowe
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Tytuł:
Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood-Brain Barrier Permeability.
Autorzy:
Mauri A; Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy.
Bertola M; Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Oct 25; Vol. 23 (21). Date of Electronic Publication: 2022 Oct 25.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Blood-Brain Barrier*
Workflow ; Permeability ; Software
Czasopismo naukowe
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Tytuł:
Computational Approaches to Evaluate the Acetylcholinesterase Binding Interaction with Taxifolin for the Management of Alzheimer's Disease.
Autorzy:
Ahmad V; Health Information Technology Department, The Applied College, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Alotibi I; Health Information Technology Department, The Applied College, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Alghamdi AA; Health Information Technology Department, The Applied College, King Abdulaziz University, Jeddah 21589, Saudi Arabia.; Pharmacovigilance and Medication Safety Unit, Centre of Research Excellence for Drug Research and Pharmaceutical Industries, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Ahmad A; Health Information Technology Department, The Applied College, King Abdulaziz University, Jeddah 21589, Saudi Arabia.; Pharmacovigilance and Medication Safety Unit, Centre of Research Excellence for Drug Research and Pharmaceutical Industries, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Jamal QMS; Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah 52741, Saudi Arabia.
Srivastava S; Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah 52741, Saudi Arabia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Jan 31; Vol. 29 (3). Date of Electronic Publication: 2024 Jan 31.
Typ publikacji:
Journal Article
MeSH Terms:
Acetylcholinesterase*/metabolism
Alzheimer Disease*/drug therapy
Quercetin/*analogs & derivatives
Animals ; Butyrylcholinesterase/chemistry ; Cholinesterase Inhibitors/pharmacology ; Cholinesterase Inhibitors/therapeutic use ; Cholinesterase Inhibitors/chemistry ; Molecular Docking Simulation ; Structure-Activity Relationship
Czasopismo naukowe
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Tytuł:
Synthesis of 2-Amino- N '-aroyl(het)arylhydrazides, DNA Photocleavage, Molecular Docking and Cytotoxicity Studies against Melanoma CarB Cell Lines.
Autorzy:
Mitrakas A; Laboratory of Cellular Biology, Molecular Biology and Genetics Department, Democritus University of Thrace, University Campus, 68100 Alexandroupolis, Greece.
Stathopoulou MK; Laboratory of Organic, Bioorganic and Natural Product Chemistry, Molecular Biology and Genetics Department, Democritus University of Thrace, 68100 Alexandroupolis, Greece.
Mikra C; Laboratory of Organic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
Konstantinou C; Laboratory of Organic, Bioorganic and Natural Product Chemistry, Molecular Biology and Genetics Department, Democritus University of Thrace, 68100 Alexandroupolis, Greece.
Rizos S; Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St., Cambridge, MA 02138, USA.
Malichetoudi S; Laboratory of Cellular Biology, Molecular Biology and Genetics Department, Democritus University of Thrace, University Campus, 68100 Alexandroupolis, Greece.
Koumbis AE; Laboratory of Organic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
Koffa M; Laboratory of Cellular Biology, Molecular Biology and Genetics Department, Democritus University of Thrace, University Campus, 68100 Alexandroupolis, Greece.
Fylaktakidou KC; Laboratory of Organic, Bioorganic and Natural Product Chemistry, Molecular Biology and Genetics Department, Democritus University of Thrace, 68100 Alexandroupolis, Greece.; Laboratory of Organic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Jan 30; Vol. 29 (3). Date of Electronic Publication: 2024 Jan 30.
Typ publikacji:
Journal Article
MeSH Terms:
Melanoma*/drug therapy
Antineoplastic Agents*/pharmacology
Humans ; Molecular Docking Simulation ; DNA/metabolism ; Cell Line, Tumor ; Quinazolinones ; Structure-Activity Relationship ; Molecular Structure ; Drug Screening Assays, Antitumor
Czasopismo naukowe
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Wyświetlanie 61-80 z 37884

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