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Wyszukujesz frazę ""Structure-Activity Relationship"" wg kryterium: Temat


Tytuł:
Synthesis, Antifungal Activity, 3D-QSAR and Controlled Release on Hydrotalcite Study of Longifolene-Derived Diphenyl Ether Carboxylic Acid Compounds.
Autorzy:
Wu X; School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China.
Lin G; School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China.
Duan W; School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China.
Li B; School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China.
Cui Y; School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China.
Cen B; School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China.
Lei F; Guangxi Key Laboratory of Chemistry and Engineering of Forest Products, Guangxi Collaborative Innovation Center for Chemistry and Engineering of Forest Products, Guangxi Minzu University, Nanning 530006, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Feb 16; Vol. 28 (4). Date of Electronic Publication: 2023 Feb 16.
Typ publikacji:
Journal Article
MeSH Terms:
Antifungal Agents*/pharmacology
Quantitative Structure-Activity Relationship*
Delayed-Action Preparations ; Carboxylic Acids ; Ether ; Spectroscopy, Fourier Transform Infrared ; Ethyl Ethers ; Phenyl Ethers ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
QSPR/QSAR study of antiviral drugs modeled as multigraphs by using TI's and MLR method to treat COVID-19 disease.
Autorzy:
P UP; Department of Mathematics, College of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, 603203, India.
Suresh M; Department of Mathematics, College of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, 603203, India. .
Tolasa FT; Department of Mathematics, Dambi Dollo University, Oromia, Ethiopia. .
Bonyah E; Department of Mathematics Education, Akenten Appiah Menka University of Skills Training and Entrepreneurial Development, Kumasi, Ghana.
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 07; Vol. 14 (1), pp. 13150. Date of Electronic Publication: 2024 Jun 07.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Antiviral Agents*/pharmacology
Antiviral Agents*/chemistry
Antiviral Agents*/therapeutic use
COVID-19 Drug Treatment*
Humans ; SARS-CoV-2/drug effects ; COVID-19/virology ; Linear Models
Czasopismo naukowe
Tytuł:
Evaluation of antibacterial, cytotoxicity, and apoptosis activity of novel chromene-sulfonamide hybrids synthesized under solvent-free conditions and 3D-QSAR modeling studies.
Autorzy:
Ghomashi S; Department of Medicinal Chemistry, Shahreza Branch, Islamic Azad University, P.O. Box 311-86145, Shahreza, Isfahan, Iran.
Ghomashi R; Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
Damavandi MS; Department of Microbiology and Virology, Faculty of Medicine, Mashhad University of Medical Sciences, Mashhad, Iran.; Antimicrobial Resistance Research Center, Mashhad University of Medical Sciences, Mashhad, Iran.
Fakhar Z; Laboratory of Bioinformatics and Drug Design (LBD), Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran.
Mousavi SY; Department of Animal Biology, Faculty of Natural Sciences, University of Tabriz, Tabriz, Iran.
Salari-Jazi A; Faculty of Medicine and Health Technology, Tampere University, Tampere, Finland. azhar_.; Department of Drug Development and Innovation, Behban Pharmed Lotus, Tehran, Iran. azhar_.
Gharaghani S; Laboratory of Bioinformatics and Drug Design (LBD), Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran. .
Massah AR; Department of Chemistry, Shahreza Branch, Islamic Azad University, P.O. Box 311-86145, Shahreza, Isfahan, Iran. .; Department of Chemistry, Brock University, St. Catharines, ON, Canada. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 05; Vol. 14 (1), pp. 12878. Date of Electronic Publication: 2024 Jun 05.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Sulfonamides*/chemistry
Sulfonamides*/pharmacology
Anti-Bacterial Agents*/pharmacology
Anti-Bacterial Agents*/chemistry
Benzopyrans*/chemistry
Benzopyrans*/pharmacology
Apoptosis*/drug effects
Molecular Docking Simulation*
Microbial Sensitivity Tests*
Mice ; Animals ; Cell Line
Czasopismo naukowe
Tytuł:
Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches.
Autorzy:
Dash S; Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India, 576104.
Rathi E; Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India, 576104.
Kumar A; Department of Medical Affairs, Curie Sciences Private Limited, Samastipur, Bihar, India, 848125.
Chawla K; Department of Microbiology, Kasturba Medical College, Manipal Academy of Higher Education, Manipal, Karnataka, India, 576104.
Kini SG; Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India, 576104. .; Manipal Mc Gill Centre for Infectious Diseases, Prasanna School of Public Health, Manipal Academy of Higher Education, Manipal, Karnataka, India, 576104. .
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Źródło:
Scientific reports [Sci Rep] 2024 May 17; Vol. 14 (1), pp. 11315. Date of Electronic Publication: 2024 May 17.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Docking Simulation*
Quantitative Structure-Activity Relationship*
Antitubercular Agents*/chemistry
Antitubercular Agents*/pharmacology
Humans ; Mycobacterium tuberculosis/enzymology ; Mycobacterium tuberculosis/drug effects ; Bacterial Proteins/antagonists & inhibitors ; Bacterial Proteins/chemistry ; Bacterial Proteins/metabolism ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Tuberculosis/drug therapy ; Computer Simulation ; Molecular Dynamics Simulation ; Protein Binding ; Drug Discovery/methods ; Alcohol Oxidoreductases
Czasopismo naukowe
Tytuł:
Development of a Robust Read-Across Model for the Prediction of Biological Potency of Novel Peroxisome Proliferator-Activated Receptor Delta Agonists.
Autorzy:
Antoniou M; Department of Chemoinformatics, NovaMechanics Ltd., Nicosia 1046, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE, 18545 Piraeus, Greece.; Entelos Institute, Larnaca 6059, Cyprus.
Papavasileiou KD; Department of Chemoinformatics, NovaMechanics Ltd., Nicosia 1046, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE, 18545 Piraeus, Greece.; Entelos Institute, Larnaca 6059, Cyprus.
Melagraki G; Division of Physical Sciences & Applications, Hellenic Military Academy, 16672 Vari, Greece.
Dondero F; Entelos Institute, Larnaca 6059, Cyprus.; Department of Science and Technological Innovation, Università del Piemonte Orientale, 15121 Alessandria, Italy.
Lynch I; Entelos Institute, Larnaca 6059, Cyprus.; School of Geography, Earth and Environmental Sciences, University of Birmingham Edgbaston, Birmingham B15 2TT, UK.
Afantitis A; Department of Chemoinformatics, NovaMechanics Ltd., Nicosia 1046, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE, 18545 Piraeus, Greece.; Entelos Institute, Larnaca 6059, Cyprus.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 May 10; Vol. 25 (10). Date of Electronic Publication: 2024 May 10.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
PPAR delta*/agonists
PPAR delta*/chemistry
PPAR delta*/metabolism
Software*
Molecular Docking Simulation ; Humans ; Machine Learning
Czasopismo naukowe
Tytuł:
Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors.
Autorzy:
Husin MN; Special Interest Group on Modeling and Data Analytics, Faculty of Computer Science and Mathematics, Universiti Malaysia Terengganu, Nerus, Terengganu, Malaysia.
Khan AR; Department of Mathematics, Faculty of Sciences, Ghazi University, Dera Ghazi Khan, Pakistan.
Awan NUH; Department of Mathematics, Faculty of Sciences, Ghazi University, Dera Ghazi Khan, Pakistan.
Campena FJH; Department of Mathematics and Statistics, De La Salle University, Malate Manila, Metro Manila, Philippines.
Tchier F; Mathematics Department, College of Science, King Saud University, Riyadh, Saudi Arabia.
Hussain S; Energy Engineering Division, Department of Engineering Science and Mathematics, Lulea University of Technology, Lulea, Sweden.
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Źródło:
PloS one [PLoS One] 2024 May 07; Vol. 19 (5), pp. e0302276. Date of Electronic Publication: 2024 May 07 (Print Publication: 2024).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Kidney Neoplasms*/drug therapy
Antineoplastic Agents*/therapeutic use
Antineoplastic Agents*/chemistry
Quantitative Structure-Activity Relationship*
Humans ; Decision Making ; Drug Discovery/methods
Czasopismo naukowe
Tytuł:
Structure-Based Design of Novel Thiazolone[3,2- a ]pyrimidine Derivatives as Potent RNase H Inhibitors for HIV Therapy.
Autorzy:
Zhu XD; Engineering Center of Catalysis and Synthesis for Chiral Molecules, Department of Chemistry, Fudan University, Shanghai 200433, China.
Corona A; Department of Life and Environmental Sciences, Department of Applied Science Biosyst, University of Cagliari, 09042 Cagliari, Italy.
Maloccu S; Department of Life and Environmental Sciences, Department of Applied Science Biosyst, University of Cagliari, 09042 Cagliari, Italy.
Tramontano E; Department of Life and Environmental Sciences, Department of Applied Science Biosyst, University of Cagliari, 09042 Cagliari, Italy.
Wang S; Engineering Center of Catalysis and Synthesis for Chiral Molecules, Department of Chemistry, Fudan University, Shanghai 200433, China.
Pannecouque C; Rega Institute for Medical Research, KU Leuven, Herestraat 49, B-3000 Leuven, Belgium.
De Clercq E; Rega Institute for Medical Research, KU Leuven, Herestraat 49, B-3000 Leuven, Belgium.
Meng G; Engineering Center of Catalysis and Synthesis for Chiral Molecules, Department of Chemistry, Fudan University, Shanghai 200433, China.
Chen FE; Engineering Center of Catalysis and Synthesis for Chiral Molecules, Department of Chemistry, Fudan University, Shanghai 200433, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 May 03; Vol. 29 (9). Date of Electronic Publication: 2024 May 03.
Typ publikacji:
Journal Article
MeSH Terms:
Pyrimidines*/chemistry
Pyrimidines*/pharmacology
Molecular Docking Simulation*
Quantitative Structure-Activity Relationship*
Anti-HIV Agents*/chemistry
Anti-HIV Agents*/pharmacology
Anti-HIV Agents*/chemical synthesis
Humans ; Molecular Dynamics Simulation ; Ribonuclease H/antagonists & inhibitors ; Ribonuclease H/metabolism ; Drug Design ; HIV Infections/drug therapy ; HIV-1/drug effects ; HIV-1/enzymology ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Thiazoles/chemistry ; Thiazoles/pharmacology ; Molecular Structure
Czasopismo naukowe
Tytuł:
Evaluation of Physicochemical Properties of Ipsapirone Derivatives Based on Chromatographic and Chemometric Approaches.
Autorzy:
Nisterenko W; Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Gdańsk, Aleja Generała Józefa Hallera 107, 80-416 Gdańsk, Poland.
Kułaga D; Department of Organic Chemistry and Technology, Faculty of Chemical Engineering and Technology, Cracow University of Technology, 24 Warszawska Street, 31-155 Cracow, Poland.
Woziński M; Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Gdańsk, Aleja Generała Józefa Hallera 107, 80-416 Gdańsk, Poland.
Singh YR; Department of Pharmaceutical Quality Assurance, LJ Institute of Pharmacy, LJ University, Ahmedabad 382210, India.
Judzińska B; QSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland.; Laboratory of Environmental Chemoinformatics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
Jagiello K; QSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland.; Laboratory of Environmental Chemoinformatics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
Greber KE; Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Gdańsk, Aleja Generała Józefa Hallera 107, 80-416 Gdańsk, Poland.
Sawicki W; Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Gdańsk, Aleja Generała Józefa Hallera 107, 80-416 Gdańsk, Poland.
Ciura K; Laboratory of Environmental Chemoinformatics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Apr 19; Vol. 29 (8). Date of Electronic Publication: 2024 Apr 19.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Humans ; Serum Albumin, Human/chemistry ; Algorithms ; Linear Models ; Molecular Structure ; Phospholipids/chemistry ; Hydrophobic and Hydrophilic Interactions ; Chromatography/methods
Czasopismo naukowe
Tytuł:
Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation.
Autorzy:
Shkil DO; Syntelly LLC, Moscow 121205, Russia.; Moscow Institute of Physics and Technology, Moscow 141700, Russia.
Muhamedzhanova AA; Syntelly LLC, Moscow 121205, Russia.
Petrov PI; Medtech.Moscow, Moscow 119571, Russia.
Skorb EV; Infochemistry Scientific Center, ITMO University, Saint-Petersburg 191002, Russia.
Aliev TA; Infochemistry Scientific Center, ITMO University, Saint-Petersburg 191002, Russia.
Steshin IS; Syntelly LLC, Moscow 121205, Russia.
Tumanov AV; Syntelly LLC, Moscow 121205, Russia.
Kislinskiy AS; Syntelly LLC, Moscow 121205, Russia.
Fedorov MV; Kharkevich Institute for Information Transmission Problems of Russian Academy of Sciences, Moscow 127994, Russia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Apr 17; Vol. 29 (8). Date of Electronic Publication: 2024 Apr 17.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Algorithms*
Toxicology/methods ; Humans
Czasopismo naukowe
Tytuł:
QSAR Study, Molecular Docking and Molecular Dynamic Simulation of Aurora Kinase Inhibitors Derived from Imidazo[4,5- b ]pyridine Derivatives.
Autorzy:
Tian YY; College of Petroleum Engineering, Xi'an Shiyou University, Xi'an 710065, China.; Shaanxi Key Laboratory of Advanced Stimulation Technology for Oil & Gas Reservoirs, Xi'an 710065, China.
Tong JB; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China.
Liu Y; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China.
Tian Y; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Apr 13; Vol. 29 (8). Date of Electronic Publication: 2024 Apr 13.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Pyridines*/chemistry
Pyridines*/pharmacology
Protein Kinase Inhibitors*/chemistry
Protein Kinase Inhibitors*/pharmacology
Humans ; Aurora Kinases/antagonists & inhibitors ; Aurora Kinases/chemistry ; Aurora Kinases/metabolism ; Imidazoles/chemistry ; Imidazoles/pharmacology ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology
Czasopismo naukowe
Tytuł:
Synthesis, Antiproliferative Evaluation and QSAR Analysis of Novel Halogen- and Amidino-Substituted Benzothiazoles and Benzimidazoles.
Autorzy:
Rep Kaulić V; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev trg 20, 10000 Zagreb, Croatia.
Racané L; Department of Applied Chemistry, Faculty of Textile Technology, University of Zagreb, Prilaz Baruna Filipovića 28, 10000 Zagreb, Croatia.
Leventić M; Department of Medicinal Chemistry, Biochemistry and Laboratory Medicine, Faculty of Medicine Osijek, University Josip Juraj Strossmayer of Osijek, Josipa Huttlera 4, 31000 Osijek, Croatia.
Šubarić D; Faculty of Agrobiotechnical Sciences Osijek, Josip Juraj Strossmayer University of Osijek, Vladimira Preloga 1, 31000 Osijek, Croatia.
Rastija V; Faculty of Agrobiotechnical Sciences Osijek, Josip Juraj Strossmayer University of Osijek, Vladimira Preloga 1, 31000 Osijek, Croatia.
Glavaš-Obrovac L; Department of Medicinal Chemistry, Biochemistry and Laboratory Medicine, Faculty of Medicine Osijek, University Josip Juraj Strossmayer of Osijek, Josipa Huttlera 4, 31000 Osijek, Croatia.
Raić-Malić S; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev trg 20, 10000 Zagreb, Croatia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Dec 13; Vol. 23 (24). Date of Electronic Publication: 2022 Dec 13.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Antineoplastic Agents*/chemistry
Cell Line, Tumor ; Benzothiazoles/pharmacology ; Benzothiazoles/chemistry ; Cell Proliferation ; Benzimidazoles/chemistry ; Structure-Activity Relationship ; Drug Screening Assays, Antitumor
Czasopismo naukowe
Tytuł:
Design, synthesis, biological evaluation and QSAR analysis of novel N -substituted benzimidazole derived carboxamides.
Autorzy:
Beč A; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
Mioč M; Division of Molecular Medicine, Ruđer Bošković Institute, Zagreb, Croatia.
Bertoša B; Department of Chemistry, Faculty of Science, University of Zagreb, Zagreb, Croatia.
Kos M; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
Debogović P; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
Kralj M; Division of Molecular Medicine, Ruđer Bošković Institute, Zagreb, Croatia.
Starčević K; Department of Chemistry and Biochemistry, Faculty of Veterinary Medicine, University of Zagreb, Zagreb, Croatia.
Hranjec M; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 1327-1339.
Typ publikacji:
Journal Article
MeSH Terms:
Antineoplastic Agents*/chemistry
Quantitative Structure-Activity Relationship*
Antioxidants/chemistry ; Antioxidants/pharmacology ; Benzimidazoles/chemistry ; Benzimidazoles/pharmacology ; Cell Proliferation ; Drug Screening Assays, Antitumor ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
Progress in Predicting Ames Test Outcomes from Chemical Structures: An In-Depth Re-Evaluation of Models from the 1st and 2nd Ames/QSAR International Challenge Projects.
Autorzy:
Uesawa Y; Department of Medical Molecular Informatics, Meiji Pharmaceutical University, Tokyo 204-8588, Japan.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 Jan 23; Vol. 25 (3). Date of Electronic Publication: 2024 Jan 23.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Humans ; Mutagenicity Tests ; Correlation of Data
Czasopismo naukowe
Tytuł:
Computer-Aided Strategy on 5-(Substituted benzylidene) Thiazolidine-2,4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking, Molecular Dynamics, PASS Predictions, and DFT Investigations.
Autorzy:
Derki NH; VTRS Laboratory, Faculty of Sciences, University of El Oued, P.O. Box 789, El Oued 39000, Algeria.
Kerassa A; VTRS Laboratory, Faculty of Sciences, University of El Oued, P.O. Box 789, El Oued 39000, Algeria.; Group of Computational and Medicinal Chemistry, Laboratory of Molecular Chemistry and Environment, University of Biskra, P.O. Box 145, Biskra 07000, Algeria.
Belaidi S; Group of Computational and Medicinal Chemistry, Laboratory of Molecular Chemistry and Environment, University of Biskra, P.O. Box 145, Biskra 07000, Algeria.
Derki M; VTRS Laboratory, Faculty of Sciences, University of El Oued, P.O. Box 789, El Oued 39000, Algeria.
Yamari I; Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca P.O. Box 7955, Morocco.
Samadi A; Department of Chemistry, College of Science, UAEU, Al Ain P.O. Box 15551, United Arab Emirates.
Chtita S; Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca P.O. Box 7955, Morocco.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Feb 10; Vol. 29 (4). Date of Electronic Publication: 2024 Feb 10.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Diabetes Mellitus*/drug therapy
Humans ; Molecular Docking Simulation ; Thiazolidines/pharmacology ; Thiazolidines/chemistry ; Reproducibility of Results ; Molecular Dynamics Simulation ; Enzyme Inhibitors/chemistry
Czasopismo naukowe
Tytuł:
Modeling the Blood-Brain Barrier Permeability of Potential Heterocyclic Drugs via Biomimetic IAM Chromatography Technique Combined with QSAR Methodology.
Autorzy:
Janicka M; Department of Physical Chemistry, Faculty of Chemistry, Institute of Chemical Science, Maria Curie-Skłodowska University, 20-031 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:
Molecules (Basel, Switzerland) [Molecules] 2024 Jan 05; Vol. 29 (2). Date of Electronic Publication: 2024 Jan 05.
Typ publikacji:
Journal Article
MeSH Terms:
Blood-Brain Barrier*
Quantitative Structure-Activity Relationship*
Biomimetics ; Chromatography ; Membranes, Artificial ; Permeability ; Pharmaceutical Preparations
Czasopismo naukowe
Tytuł:
Integrating mathematical approaches (IMAS): Novel methodology for predicting dermal absorption rates of chemicals under finite dose conditions.
Autorzy:
Kunita R; Kao Corporation, Safety Science Research Laboratories.
Nishijima T; Kao Corporation, Safety Science Research Laboratories.
Todo H; Faculty of Pharmacy and Pharmaceutical Sciences, Josai University.
Miyazawa M; Kao Corporation, Safety Science Research Laboratories.
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Źródło:
The Journal of toxicological sciences [J Toxicol Sci] 2024; Vol. 49 (5), pp. 219-230.
Typ publikacji:
Journal Article
MeSH Terms:
Skin Absorption*
Quantitative Structure-Activity Relationship*
Permeability*
Risk Assessment ; Skin/metabolism ; Humans ; Models, Theoretical ; Solubility ; Hydrophobic and Hydrophilic Interactions ; Animals ; Models, Biological
Czasopismo naukowe
Tytuł:
Modeling Structure-Activity Relationship of AMPK Activation.
Autorzy:
Drewe J; Medical Department, Max Zeller Söhne AG, CH-8590 Romanshorn, Switzerland.
Küsters E; Independent Researcher, D-79427 Eschbach, Germany.
Hammann F; Clinical Pharmacology and Toxicology, Department of General Internal Medicine, Inselspital University Hospital, CH-3012 Bern, Switzerland.
Kreuter M; Medical Department, Max Zeller Söhne AG, CH-8590 Romanshorn, Switzerland.
Boss P; Max Delbrück Center for Molecular Medicine in the Helmholtz Association, D-13125 Berlin, Germany.
Schöning V; Clinical Pharmacology and Toxicology, Department of General Internal Medicine, Inselspital University Hospital, CH-3012 Bern, Switzerland.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Oct 28; Vol. 26 (21). Date of Electronic Publication: 2021 Oct 28.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Theoretical*
Quantitative Structure-Activity Relationship*
AMP-Activated Protein Kinases/*chemistry
AMP-Activated Protein Kinases/metabolism ; Algorithms ; Deep Learning ; Enzyme Activation ; Humans ; Machine Learning ; ROC Curve ; Reproducibility of Results ; Structure-Activity Relationship ; Support Vector Machine
Czasopismo naukowe
Tytuł:
Quantitative Structure-Activity Relationship in the Series of 5-Ethyluridine, N2-Guanine, and 6-Oxopurine Derivatives with Pronounced Anti-Herpetic Activity.
Autorzy:
Khairullina V; Institute of Chemistry and Defence in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia.
Martynova Y; Institute of Chemistry and Defence in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Nov 22; Vol. 28 (23). Date of Electronic Publication: 2023 Nov 22.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Herpesvirus 1, Human*
Guanine/chemistry ; Thymidine Kinase ; Herpesvirus 2, Human ; Simplexvirus ; Antiviral Agents/pharmacology
Czasopismo naukowe
Tytuł:
How to Target Small-Molecule Fluorescent Imaging Probes to the Plasma Membrane-The Influence and QSAR Modelling of Amphiphilicity, Lipophilicity, and Flip-Flop.
Autorzy:
Horobin RW; Chemical Biology and Precision Synthesis, School of Chemistry, University of Glasgow, Glasgow G12 8QQ, UK.
Stockert JC; Instituto de Ciencias Ambientales y Salud, Fundación PROSAMA, Paysandú 752, Buenos Aires CP1405, Argentina.; Centro Integrativo de Biología y Química Aplicada (CIBQA), Universidad Bernardo O'Higgins, General Gana 1702, Santiago 8370854, Chile.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Nov 14; Vol. 28 (22). Date of Electronic Publication: 2023 Nov 14.
Typ publikacji:
Journal Article
MeSH Terms:
Fluorescent Dyes*/chemistry
Quantitative Structure-Activity Relationship*
Cell Membrane/metabolism
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

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