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Title:
Synthesis, Antifungal Activity, 3D-QSAR and Controlled Release on Hydrotalcite Study of Longifolene-Derived Diphenyl Ether Carboxylic Acid Compounds.
Authors:
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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Molecules (Basel, Switzerland) [Molecules] 2023 Feb 16; Vol. 28 (4). Date of Electronic Publication: 2023 Feb 16.
Publication Type:
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
Academic Journal
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Title:
Synthesis, Antiproliferative Evaluation and QSAR Analysis of Novel Halogen- and Amidino-Substituted Benzothiazoles and Benzimidazoles.
Authors:
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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International journal of molecular sciences [Int J Mol Sci] 2022 Dec 13; Vol. 23 (24). Date of Electronic Publication: 2022 Dec 13.
Publication Type:
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
Academic Journal
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Title:
Design, synthesis, biological evaluation and QSAR analysis of novel N -substituted benzimidazole derived carboxamides.
Authors:
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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Source:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 1327-1339.
Publication Type:
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
Academic Journal
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Title:
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.
Authors:
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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Source:
Molecules (Basel, Switzerland) [Molecules] 2024 Feb 10; Vol. 29 (4). Date of Electronic Publication: 2024 Feb 10.
Publication Type:
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
Academic Journal
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Title:
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.
Authors:
Uesawa Y; Department of Medical Molecular Informatics, Meiji Pharmaceutical University, Tokyo 204-8588, Japan.
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Source:
International journal of molecular sciences [Int J Mol Sci] 2024 Jan 23; Vol. 25 (3). Date of Electronic Publication: 2024 Jan 23.
Publication Type:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Humans ; Mutagenicity Tests ; Correlation of Data
Academic Journal
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Title:
Modeling the Blood-Brain Barrier Permeability of Potential Heterocyclic Drugs via Biomimetic IAM Chromatography Technique Combined with QSAR Methodology.
Authors:
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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Source:
Molecules (Basel, Switzerland) [Molecules] 2024 Jan 05; Vol. 29 (2). Date of Electronic Publication: 2024 Jan 05.
Publication Type:
Journal Article
MeSH Terms:
Blood-Brain Barrier*
Quantitative Structure-Activity Relationship*
Biomimetics ; Chromatography ; Membranes, Artificial ; Permeability ; Pharmaceutical Preparations
Academic Journal
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Title:
Quantitative Structure-Activity Relationship in the Series of 5-Ethyluridine, N2-Guanine, and 6-Oxopurine Derivatives with Pronounced Anti-Herpetic Activity.
Authors:
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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Source:
Molecules (Basel, Switzerland) [Molecules] 2023 Nov 22; Vol. 28 (23). Date of Electronic Publication: 2023 Nov 22.
Publication Type:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Herpesvirus 1, Human*
Guanine/chemistry ; Thymidine Kinase ; Herpesvirus 2, Human ; Simplexvirus ; Antiviral Agents/pharmacology
Academic Journal
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Title:
How to Target Small-Molecule Fluorescent Imaging Probes to the Plasma Membrane-The Influence and QSAR Modelling of Amphiphilicity, Lipophilicity, and Flip-Flop.
Authors:
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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Source:
Molecules (Basel, Switzerland) [Molecules] 2023 Nov 14; Vol. 28 (22). Date of Electronic Publication: 2023 Nov 14.
Publication Type:
Journal Article
MeSH Terms:
Fluorescent Dyes*/chemistry
Quantitative Structure-Activity Relationship*
Cell Membrane/metabolism
Academic Journal
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Title:
Modeling Structure-Activity Relationship of AMPK Activation.
Authors:
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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Source:
Molecules (Basel, Switzerland) [Molecules] 2021 Oct 28; Vol. 26 (21). Date of Electronic Publication: 2021 Oct 28.
Publication Type:
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
Academic Journal
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Title:
Understanding the Molecular Basis of 5-HT 4 Receptor Partial Agonists through 3D-QSAR Studies.
Authors:
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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Source:
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 30; Vol. 22 (7). Date of Electronic Publication: 2021 Mar 30.
Publication Type:
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
Academic Journal
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Title:
Design and Synthesis of Pleuromutilin Derivatives as Antibacterial Agents Using Quantitative Structure-Activity Relationship Model.
Authors:
Zhang J; Key Laboratory of New Animal Drug Project, Gansu Province/Key Laboratory of Veterinary Pharmaceutical Development, Ministry of Agriculture and Rural Affairs/Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAAS, Lanzhou 730050, China.; Shandong Provincial Animal and Poultry Green Health Products Creation Engineering Laboratory, Institute of Poultry Science, Shandong Academy of Agricultural Science, Jinan 250023, China.
Liu Q; Key Laboratory of New Animal Drug Project, Gansu Province/Key Laboratory of Veterinary Pharmaceutical Development, Ministry of Agriculture and Rural Affairs/Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAAS, Lanzhou 730050, China.
Zhao H; Key Laboratory of New Animal Drug Project, Gansu Province/Key Laboratory of Veterinary Pharmaceutical Development, Ministry of Agriculture and Rural Affairs/Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAAS, Lanzhou 730050, China.
Li G; Key Laboratory of New Animal Drug Project, Gansu Province/Key Laboratory of Veterinary Pharmaceutical Development, Ministry of Agriculture and Rural Affairs/Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAAS, Lanzhou 730050, China.
Yi Y; Shandong Provincial Animal and Poultry Green Health Products Creation Engineering Laboratory, Institute of Poultry Science, Shandong Academy of Agricultural Science, Jinan 250023, China.
Shang R; Key Laboratory of New Animal Drug Project, Gansu Province/Key Laboratory of Veterinary Pharmaceutical Development, Ministry of Agriculture and Rural Affairs/Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAAS, Lanzhou 730050, China.
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Source:
International journal of molecular sciences [Int J Mol Sci] 2024 Feb 13; Vol. 25 (4). Date of Electronic Publication: 2024 Feb 13.
Publication Type:
Journal Article
MeSH Terms:
Methicillin-Resistant Staphylococcus aureus*
Diterpenes*/chemistry
Polycyclic Compounds*/pharmacology
Pleuromutilins ; Anti-Bacterial Agents/chemistry ; Quantitative Structure-Activity Relationship ; Staphylococcus aureus ; Microbial Sensitivity Tests ; Structure-Activity Relationship ; Molecular Docking Simulation
Academic Journal
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Title:
Guidance for good practice in the application of machine learning in development of toxicological quantitative structure-activity relationships (QSARs).
Authors:
Belfield SJ; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom.
Cronin MTD; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom.
Enoch SJ; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom.
Firman JW; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom.
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Source:
PloS one [PLoS One] 2023 May 10; Vol. 18 (5), pp. e0282924. Date of Electronic Publication: 2023 May 10 (Print Publication: 2023).
Publication Type:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Algorithms*
Animals ; Reproducibility of Results ; Uncertainty ; Machine Learning
Academic Journal
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Title:
Unified Synthesis and Biological Evaluation of Makaluvamine J and Its Analogs.
Authors:
Kiichi Y; College of Pharmaceutical Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan.
Fukuoka K; College of Pharmaceutical Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan.
Kitano A; College of Pharmaceutical Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan.
Ishino K; College of Pharmaceutical Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan.
Kotoku N; College of Pharmaceutical Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan.
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Molecules (Basel, Switzerland) [Molecules] 2024 Mar 20; Vol. 29 (6). Date of Electronic Publication: 2024 Mar 20.
Publication Type:
Journal Article
MeSH Terms:
Pyrroloiminoquinones*/chemistry
Pyrroloiminoquinones*/pharmacology
Porifera*/chemistry
Antineoplastic Agents*/pharmacology
Antineoplastic Agents*/chemistry
Alkaloids*/chemistry
Animals ; Humans ; Structure-Activity Relationship
Academic Journal
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Title:
The Importance of Substituent Position for Antibacterial Activity in the Group of Thiosemicarbazide Derivatives.
Authors:
Janowska S; Department of Pathobiochemistry and Interdisciplinary Applications of Ion Chromatography, Biomedical Sciences, Medical University of Lublin, 1 Chodzki Street, 20-093 Lublin, Poland.
Stefańska J; Department of Pharmaceutical Microbiology, Centre for Preclinical Research, Medical University of Warsaw, Banacha 1B Street, 02-097 Warsaw, Poland.
Khylyuk D; Department of Organic Chemistry, Faculty of Pharmacy, Medical University, 4a Chodzki Street, 20-093 Lublin, Poland.
Wujec M; Department of Organic Chemistry, Faculty of Pharmacy, Medical University, 4a Chodzki Street, 20-093 Lublin, Poland.
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Source:
Molecules (Basel, Switzerland) [Molecules] 2024 Mar 17; Vol. 29 (6). Date of Electronic Publication: 2024 Mar 17.
Publication Type:
Journal Article
MeSH Terms:
Anti-Bacterial Agents*/pharmacology
Anti-Bacterial Agents*/chemistry
Semicarbazides*/pharmacology
Semicarbazides*/chemistry
Structure-Activity Relationship ; Molecular Docking Simulation ; Microbial Sensitivity Tests ; Molecular Structure
Academic Journal
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Title:
Synthesis of a Non-Symmetrical Disorazole C 1 -Analogue and Its Biological Activity.
Authors:
Lizzadro L; Medicinal Chemistry and Chemical Biology Laboratory, School of Pharmacy, University of California San Francisco, 600 16th St., San Francisco, CA 94158, USA.
Spieß O; Chemisches Institut, Otto-von-Guericke-Universität, Universitätsplatz 2, 39106 Magdeburg, Germany.
Reinecke S; Helmholtz-Zentrum für Infektionsforschung GmbH, Inhoffenstraße 7, 38124 Braunschweig, Germany.
Stadler M; Helmholtz-Zentrum für Infektionsforschung GmbH, Inhoffenstraße 7, 38124 Braunschweig, Germany.; Institute of Microbiology, Technische Universität Braunschweig, Spielmannstraße 7, 38106 Braunschweig, Germany.
Schinzer D; Chemisches Institut, Otto-von-Guericke-Universität, Universitätsplatz 2, 39106 Magdeburg, Germany.
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Source:
Molecules (Basel, Switzerland) [Molecules] 2024 Mar 01; Vol. 29 (5). Date of Electronic Publication: 2024 Mar 01.
Publication Type:
Journal Article
MeSH Terms:
Macrolides*
Antineoplastic Agents*
Structure-Activity Relationship
Academic Journal
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Title:
Recent Advances in Structural Optimization of Quinazoline-Based Protein Kinase Inhibitors for Cancer Therapy (2021-Present).
Authors:
Abdel-Mohsen HT; Chemistry of Natural and Microbial Products Department, Pharmaceutical and Drug Industries Research Institute, National Research Centre, El-Bohouth Street, Dokki, Cairo P.O. Box 12622, Egypt.
Anwar MM; Department of Therapeutic Chemistry, Pharmaceutical and Drug Industries Research Institute, National Research Centre, El-Bohouth Street, Dokki, Cairo P.O. Box 12622, Egypt.
Ahmed NS; Department of Therapeutic Chemistry, Pharmaceutical and Drug Industries Research Institute, National Research Centre, El-Bohouth Street, Dokki, Cairo P.O. Box 12622, Egypt.
Abd El-Karim SS; Department of Therapeutic Chemistry, Pharmaceutical and Drug Industries Research Institute, National Research Centre, El-Bohouth Street, Dokki, Cairo P.O. Box 12622, Egypt.
Abdelwahed SH; Department of Chemistry, Prairie View A & M University, Prairie View, TX 77446, USA.
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Source:
Molecules (Basel, Switzerland) [Molecules] 2024 Feb 16; Vol. 29 (4). Date of Electronic Publication: 2024 Feb 16.
Publication Type:
Journal Article; Review
MeSH Terms:
Antineoplastic Agents*/pharmacology
Antineoplastic Agents*/therapeutic use
Antineoplastic Agents*/chemistry
Neoplasms*/drug therapy
Neoplasms*/metabolism
Humans ; Quinazolines/pharmacology ; Quinazolines/therapeutic use ; Protein Kinase Inhibitors/pharmacology ; Protein Kinase Inhibitors/therapeutic use ; Drug Design ; Protein Kinases/metabolism ; Structure-Activity Relationship ; Molecular Docking Simulation
Academic Journal
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Title:
Design, synthesis, biological assessment and molecular modeling studies of novel imidazothiazole-thiazolidinone hybrids as potential anticancer and anti-inflammatory agents.
Authors:
Kamboj P; Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi, 110062, India.
Anjali; Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi, 110062, India.
Imtiyaz K; Genome Biology Lab, Department of Biosciences, Jamia Millia Islamia, New Delhi, India.
Rizvi MA; Genome Biology Lab, Department of Biosciences, Jamia Millia Islamia, New Delhi, India.
Nath V; Department of Pharmacy, Central University of Rajasthan, Ajmer, India.
Kumar V; Department of Pharmacy, Central University of Rajasthan, Ajmer, India.
Husain A; Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi, 110062, India.
Amir M; Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi, 110062, India. .
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Source:
Scientific reports [Sci Rep] 2024 Apr 11; Vol. 14 (1), pp. 8457. Date of Electronic Publication: 2024 Apr 11.
Publication Type:
Journal Article
MeSH Terms:
Antineoplastic Agents*/chemistry
Cardiomyopathies*
Chemical and Drug Induced Liver Injury*
Humans ; Rats ; Animals ; Structure-Activity Relationship ; Cell Line, Tumor ; Molecular Docking Simulation ; HEK293 Cells ; Anti-Inflammatory Agents/pharmacology ; ErbB Receptors/metabolism ; Molecular Structure ; Drug Screening Assays, Antitumor ; Cell Proliferation ; Protein Kinase Inhibitors/chemistry
Academic Journal
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Title:
Structure-based identification of salicylic acid derivatives as malarial threonyl tRNA-synthetase inhibitors.
Authors:
Bobrovs R; Latvian Institute of Organic Synthesis, Riga, Latvia.
Bolsakova J; Latvian Institute of Organic Synthesis, Riga, Latvia.
Buitrago JAR; Latvian Institute of Organic Synthesis, Riga, Latvia.
Varaceva L; Latvian Institute of Organic Synthesis, Riga, Latvia.
Skvorcova M; Latvian Institute of Organic Synthesis, Riga, Latvia.
Kanepe I; Latvian Institute of Organic Synthesis, Riga, Latvia.
Rudnickiha A; Latvian Institute of Organic Synthesis, Riga, Latvia.
Parisini E; Latvian Institute of Organic Synthesis, Riga, Latvia.; Department of Chemistry 'G. Ciamician', University of Bologna, Bologna, Italy.
Jirgensons A; Latvian Institute of Organic Synthesis, Riga, Latvia.
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Source:
PloS one [PLoS One] 2024 Apr 01; Vol. 19 (4), pp. e0296995. Date of Electronic Publication: 2024 Apr 01 (Print Publication: 2024).
Publication Type:
Journal Article
MeSH Terms:
Threonine-tRNA Ligase*/chemistry
Threonine-tRNA Ligase*/genetics
Threonine-tRNA Ligase*/metabolism
Malaria*
Antimalarials*/pharmacology
Humans ; Escherichia coli/genetics ; Structure-Activity Relationship ; Plasmodium falciparum/genetics ; Salicylic Acid/pharmacology ; RNA, Transfer
Academic Journal
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Title:
Exploring bi-carbazole-linked triazoles as inhibitors of prolyl endo peptidase via integrated in vitro and in silico study.
Authors:
Ullah S; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan.
Mansoor F; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan.
Khan SA; Tunneling Group, Biotechnology Centre, Doctoral School, Silesian University of Technology, Akademicka 2, 44-100, Gliwice, Poland. .
Jabeen U; Department of Biochemistry, Federal Urdu University of Karachi, Gulshan-e-Iqbal, Karachi, 75300, Pakistan.
Almars AI; Department of Medial Laboratory Sciences, Faculty of Applied Medical Science, King Abdulaziz University, 21589, Jeddah, Saudi Arabia.
Almohaimeed HM; Department of Basic Science, College of Medicine, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Saudi Arabia.
Basri AM; Department of Medial Laboratory Sciences, Faculty of Applied Medical Science, King Abdulaziz University, 21589, Jeddah, Saudi Arabia.
Alshabrmi FM; Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, 51452, Buraydah, Saudi Arabia.
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Source:
Scientific reports [Sci Rep] 2024 Apr 01; Vol. 14 (1), pp. 7675. Date of Electronic Publication: 2024 Apr 01.
Publication Type:
Journal Article
MeSH Terms:
Peptide Hydrolases*
Triazoles*/pharmacology
Triazoles*/chemistry
Prolyl Oligopeptidases ; Serine Endopeptidases ; Carbazoles ; Structure-Activity Relationship ; Molecular Docking Simulation
Academic Journal
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Title:
Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Authors:
Tan B; Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Zhang X; Department Physiological Sciences, College of Veterinary Medicine, Oklahoma State University, Stillwater, OK 74078, USA.
Ansari A; Center for Advanced Biotechnology and Medicine, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Jadhav P; Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Tan H; Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Li K; Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Chopra A; Center for Advanced Biotechnology and Medicine, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Ford A; Department of Veterinary Pathobiology, College of Veterinary Medicine, Oklahoma State University, Stillwater, OK 74078, USA.
Chi X; Department Physiological Sciences, College of Veterinary Medicine, Oklahoma State University, Stillwater, OK 74078, USA.
Ruiz FX; Center for Advanced Biotechnology and Medicine, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Arnold E; Center for Advanced Biotechnology and Medicine, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
Deng X; Department Physiological Sciences, College of Veterinary Medicine, Oklahoma State University, Stillwater, OK 74078, USA.; Oklahoma Center for Respiratory and Infectious Diseases, Oklahoma State University, Stillwater, OK 74078, USA.
Wang J; Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.
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Source:
Science (New York, N.Y.) [Science] 2024 Mar 29; Vol. 383 (6690), pp. 1434-1440. Date of Electronic Publication: 2024 Mar 28.
Publication Type:
Journal Article
MeSH Terms:
Coronavirus Papain-Like Proteases*/antagonists & inhibitors
Coronavirus Papain-Like Proteases*/chemistry
COVID-19*
SARS-CoV-2*/drug effects
SARS-CoV-2*/enzymology
Coronavirus Protease Inhibitors*/administration & dosage
Coronavirus Protease Inhibitors*/chemistry
Coronavirus Protease Inhibitors*/pharmacology
Drug Design*
COVID-19 Drug Treatment*
Animals ; Mice ; Disease Models, Animal ; Administration, Oral ; Crystallography, X-Ray ; Structure-Activity Relationship ; Viral Load/drug effects ; Male ; Mice, Inbred C57BL ; Mice, Inbred BALB C
SCR Organism:
SARS-CoV-2 variants
Academic Journal
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