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Wyszukujesz frazę ""Drug Discovery"" wg kryterium: Temat


Tytuł:
In Situ Inhibitor Synthesis and Screening by Fluorescence Polarization: An Efficient Approach for Accelerating Drug Discovery.
Autorzy:
Li Z; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Design and Optimization, and Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Wu Y; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Design and Optimization, and Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Zhen S; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Design and Optimization, and Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Su K; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Design and Optimization, and Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Zhang L; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Design and Optimization, and Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Yang F; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Design and Optimization, and Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
McDonough MA; Chemistry Research Laboratory and the Ineos Oxford Institute for Antimicrobial Research, University of Oxford, 12 Mansfield Road, Oxford, OX1 3TA, UK.
Schofield CJ; Chemistry Research Laboratory and the Ineos Oxford Institute for Antimicrobial Research, University of Oxford, 12 Mansfield Road, Oxford, OX1 3TA, UK.
Zhang X; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Design and Optimization, and Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
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Źródło:
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2022 Nov 07; Vol. 61 (45), pp. e202211510. Date of Electronic Publication: 2022 Oct 11.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Discovery*
Hypoxia-Inducible Factor-Proline Dioxygenases*/metabolism
Humans ; Fluorescence Polarization
Czasopismo naukowe
Tytuł:
Exiting the tunnel of uncertainty: crystal soak to validated hit.
Autorzy:
Martin MP; Cancer Research UK Drug Discovery Unit, Newcastle University, Paul O'Gorman Building, Framlington Place, Newcastle upon Tyne NE2 4HH, United Kingdom.
Noble MEM; Cancer Research UK Drug Discovery Unit, Newcastle University, Paul O'Gorman Building, Framlington Place, Newcastle upon Tyne NE2 4HH, United Kingdom.
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Źródło:
Acta crystallographica. Section D, Structural biology [Acta Crystallogr D Struct Biol] 2022 Nov 01; Vol. 78 (Pt 11), pp. 1294-1302. Date of Electronic Publication: 2022 Oct 27.
Typ publikacji:
Journal Article
MeSH Terms:
Small Molecule Libraries*/chemistry
Drug Discovery*/methods
Ligands ; Uncertainty ; Retrospective Studies
Czasopismo naukowe
Tytuł:
Fragment-based drug discovery-the importance of high-quality molecule libraries.
Autorzy:
Bon M; Cancer Research Horizons, Cancer Research UK Beatson Institute, Glasgow, UK.
Bilsland A; Cancer Research Horizons, Cancer Research UK Beatson Institute, Glasgow, UK.
Bower J; Cancer Research Horizons, Cancer Research UK Beatson Institute, Glasgow, UK.
McAulay K; Cancer Research Horizons, Cancer Research UK Beatson Institute, Glasgow, UK.
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Źródło:
Molecular oncology [Mol Oncol] 2022 Nov; Vol. 16 (21), pp. 3761-3777. Date of Electronic Publication: 2022 Jul 10.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Drug Discovery*
High-Throughput Screening Assays*
Humans ; Drug Design
Czasopismo naukowe
Tytuł:
In Silico Methods for Identification of Potential Active Sites of Therapeutic Targets.
Autorzy:
Liao J; Key Laboratory of Big Data Mining and Precision Drug Design of Guangdong Medical University, Key Laboratory of Computer-Aided Drug Design of Dongguan City, Key Laboratory for Research and Development of Natural Drugs of Guangdong Province, School of Pharmacy, Guangdong Medical University, Dongguan 523808, China.; The Second School of Clinical Medicine, Guangdong Medical University, Dongguan 523808, China.
Wang Q; Key Laboratory of Big Data Mining and Precision Drug Design of Guangdong Medical University, Key Laboratory of Computer-Aided Drug Design of Dongguan City, Key Laboratory for Research and Development of Natural Drugs of Guangdong Province, School of Pharmacy, Guangdong Medical University, Dongguan 523808, China.
Wu F; Hubei Key Laboratory of Wudang Local Chinese Medicine Research, School of Pharmaceutical Sciences, Hubei University of Medicine, Shiyan 442000, China.
Huang Z; Key Laboratory of Big Data Mining and Precision Drug Design of Guangdong Medical University, Key Laboratory of Computer-Aided Drug Design of Dongguan City, Key Laboratory for Research and Development of Natural Drugs of Guangdong Province, School of Pharmacy, Guangdong Medical University, Dongguan 523808, China.; Marine Biomedical Research Institute of Guangdong Zhanjiang, Zhanjiang 524023, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Oct 20; Vol. 27 (20). Date of Electronic Publication: 2022 Oct 20.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Drug Discovery*/methods
Catalytic Domain ; Binding Sites
Czasopismo naukowe
Tytuł:
Development of potent inhibitors by fragment-linking strategies.
Autorzy:
Bedwell EV; University of Cambridge Department of Chemistry, Cambridge, UK.
McCarthy WJ; University of Cambridge Department of Chemistry, Cambridge, UK.; The Francis Crick Institute, London, UK.
Coyne AG; University of Cambridge Department of Chemistry, Cambridge, UK.
Abell C; University of Cambridge Department of Chemistry, Cambridge, UK.
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Źródło:
Chemical biology & drug design [Chem Biol Drug Des] 2022 Oct; Vol. 100 (4), pp. 469-486. Date of Electronic Publication: 2022 Aug 16.
Typ publikacji:
Journal Article; Review; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Design*
Drug Discovery*/methods
Crystallography, X-Ray ; Ligands ; Magnetic Resonance Spectroscopy
Czasopismo naukowe
Tytuł:
Combined docking and machine learning identify key molecular determinants of ligand pharmacological activity on β2 adrenoceptor.
Autorzy:
Jiménez-Rosés M; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.
Morgan BA; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; School of Computer Science, University of Birmingham, Birmingham, UK.; The Alan Turing Institute, London, UK.; MRC IMPACT Doctoral Training Programme, Universities of Birmingham, Leicester and Nottingham, Midlands, UK.
Jimenez Sigstad M; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.
Tran TDZ; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; MSc Programme in Drug Discovery & Pharmaceutical Sciences, University of Nottingham, Nottingham, UK.
Srivastava R; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; MSc Programme in Drug Discovery & Pharmaceutical Sciences, University of Nottingham, Nottingham, UK.
Bunsuz A; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.
Borrega-Román L; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.; Department of Pharmacology, University of the Basque Country UPV/EHU, Vitoria-Gasteiz, Spain.; Bioaraba, Neurofarmacología Celular y Molecular, Vitoria-Gasteiz, Spain.
Hompluem P; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.
Cullum SA; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.; MRC IMPACT Doctoral Training Programme, Universities of Birmingham, Leicester and Nottingham, Midlands, UK.
Harwood CR; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.; MRC IMPACT Doctoral Training Programme, Universities of Birmingham, Leicester and Nottingham, Midlands, UK.
Koers EJ; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.
Sykes DA; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.
Styles IB; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; School of Computer Science, University of Birmingham, Birmingham, UK.; The Alan Turing Institute, London, UK.
Veprintsev DB; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Midlands, UK.; Division of Physiology, Pharmacology & Neuroscience, School of Life Sciences, University of Nottingham, Nottingham, UK.
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Źródło:
Pharmacology research & perspectives [Pharmacol Res Perspect] 2022 Oct; Vol. 10 (5), pp. e00994.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Discovery*
Machine Learning*
Receptors, Adrenergic, beta-2*/chemistry
Humans ; Ligands ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł:
Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents.
Autorzy:
Van Manh N; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul, 08826, Republic of Korea.
Hoang VH; Faculty of Pharmacy & PHENIKAA Institute for Advanced Study (PIAS), PHENIKAA University, Hanoi, 12116, Viet Nam.
Ngo VTH; Graduate Department of Healthcare Science, Dai Nam University, Hanoi, Viet Nam.
Kang S; College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, 03760, Republic of Korea.
Jeong JJ; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul, 08826, Republic of Korea; JMackem Co. Ltd, Seoul, 08826, Republic of Korea.
Ha HJ; Medifron DBT, Seoul, 08502, Republic of Korea.
Kim H; Medifron DBT, Seoul, 08502, Republic of Korea.
Kim YH; Medifron DBT, Seoul, 08502, Republic of Korea.
Ann J; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul, 08826, Republic of Korea; JMackem Co. Ltd, Seoul, 08826, Republic of Korea. Electronic address: .
Lee J; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul, 08826, Republic of Korea. Electronic address: .
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Źródło:
European journal of medicinal chemistry [Eur J Med Chem] 2022 Dec 15; Vol. 244, pp. 114837. Date of Electronic Publication: 2022 Oct 12.
Typ publikacji:
Journal Article
MeSH Terms:
Alzheimer Disease*/enzymology
Aminoacyltransferases*/antagonists & inhibitors
Aminoacyltransferases*/chemistry
Indazoles*/chemistry
Indazoles*/pharmacology
Drug Discovery*
Animals ; Humans ; Amyloid beta-Peptides/metabolism
Czasopismo naukowe
Tytuł:
ADMETboost: a web server for accurate ADMET prediction.
Autorzy:
Tian H; Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, 75205, TX, USA.
Ketkar R; Wakeland High School, Frisco, 75034, TX, USA.
Tao P; Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, 75205, TX, USA. .
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Źródło:
Journal of molecular modeling [J Mol Model] 2022 Dec 01; Vol. 28 (12), pp. 408. Date of Electronic Publication: 2022 Dec 01.
Typ publikacji:
Journal Article
MeSH Terms:
Benchmarking*
Drug Discovery*
Machine Learning
Czasopismo naukowe
Tytuł:
Discovery of novel paeonol-based derivatives against skin inflammation in vitro and in vivo .
Autorzy:
Wu J; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
Zhu R; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
Cao GM; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
Du JC; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
Liu X; Department of Clinical Medicine, Second Clinical Medical College, Anhui Medical University, Hefei, P. R. China.
Diao LZ; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
Zhang ZY; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
Hu YS; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.; Department of Medicine, The Fourth Affiliated Hospital of Anhui Medical University, Hefei, P. R. China.
Liu XH; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
Shi JB; School of Pharmacy, Anhui Medical University, Hefei, P. R. China.; Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Hefei, P. R. China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 817-831.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Acetophenones/*pharmacology
Anti-Inflammatory Agents, Non-Steroidal/*pharmacology
Inflammation/*drug therapy
Skin/*drug effects
Acetophenones/chemical synthesis ; Acetophenones/chemistry ; Animals ; Anti-Inflammatory Agents, Non-Steroidal/chemical synthesis ; Anti-Inflammatory Agents, Non-Steroidal/chemistry ; Cell Line ; Cell Proliferation/drug effects ; Cells, Cultured ; Dose-Response Relationship, Drug ; Female ; Humans ; Inflammation/metabolism ; JNK Mitogen-Activated Protein Kinases/antagonists & inhibitors ; JNK Mitogen-Activated Protein Kinases/metabolism ; Lipopolysaccharides/antagonists & inhibitors ; Lipopolysaccharides/pharmacology ; Mice ; Mice, Inbred BALB C ; Microsomes, Liver/chemistry ; Microsomes, Liver/metabolism ; Mitogen-Activated Protein Kinase Kinases/antagonists & inhibitors ; Mitogen-Activated Protein Kinase Kinases/metabolism ; Molecular Structure ; Nitric Oxide/antagonists & inhibitors ; Nitric Oxide/biosynthesis ; Signal Transduction/drug effects ; Skin/metabolism ; Structure-Activity Relationship ; p38 Mitogen-Activated Protein Kinases/antagonists & inhibitors ; p38 Mitogen-Activated Protein Kinases/metabolism
Czasopismo naukowe
Tytuł:
PROTACs for BRDs proteins in cancer therapy: a review.
Autorzy:
Wang C; The Affiliated Hospital of Qingdao University, Qingdao Cancer Institute, Qingdao University, Qingdao, PR China.
Zhang Y; The Affiliated Cardiovascular Hospital of Qingdao University, Qingdao University, Qingdao, PR China.; School of Pharmacy, Qingdao University, Qingdao, PR China.
Yang S; The Affiliated Hospital of Qingdao University, Qingdao Cancer Institute, Qingdao University, Qingdao, PR China.
Chen W; The Affiliated Hospital of Qingdao University, Qingdao Cancer Institute, Qingdao University, Qingdao, PR China.
Xing D; The Affiliated Hospital of Qingdao University, Qingdao Cancer Institute, Qingdao University, Qingdao, PR China.; School of Life Sciences, Tsinghua University, Beijing, PR China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 1694-1703.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Drug Discovery*
Neoplasms*/drug therapy
Humans ; Intercellular Signaling Peptides and Proteins ; Proteolysis ; Transcription Factors
Czasopismo naukowe
Tytuł:
Diversely substituted sulfamides for fragment-based drug discovery of carbonic anhydrase inhibitors: synthesis and inhibitory profile.
Autorzy:
Sharonova T; Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia.
Zhmurov P; Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia.
Kalinin S; Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia.
Nocentini A; Neurofarba Department, Universita Degli Studi di Firenze, Florence, Italy.
Angeli A; Neurofarba Department, Universita Degli Studi di Firenze, Florence, Italy.
Ferraroni M; Neurofarba Department, Universita Degli Studi di Firenze, Florence, Italy.
Korsakov M; Pharmaceutical Technology Transfer Center, Ushinsky Yaroslavl State Pedagogical University, Yaroslavl, Russia.
Supuran CT; Neurofarba Department, Universita Degli Studi di Firenze, Florence, Italy.
Krasavin M; Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 857-865.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Carbonic Anhydrase Inhibitors/*pharmacology
Carbonic Anhydrases/*metabolism
Sulfonamides/*pharmacology
Carbonic Anhydrase Inhibitors/chemical synthesis ; Carbonic Anhydrase Inhibitors/chemistry ; Dose-Response Relationship, Drug ; Humans ; Isoenzymes/antagonists & inhibitors ; Isoenzymes/metabolism ; Molecular Structure ; Structure-Activity Relationship ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry
Czasopismo naukowe
Tytuł:
Discovery of a novel Aurora B inhibitor GSK650394 with potent anticancer and anti- aspergillus fumigatus dual efficacies in vitro .
Autorzy:
He Y; College of Chemistry, Fuzhou University, Fuzhou, China.
Fu W; College of Chemistry, Fuzhou University, Fuzhou, China.
Du L; College of Chemistry, Fuzhou University, Fuzhou, China.
Yao H; College of Chemistry, Fuzhou University, Fuzhou, China.
Hua Z; College of Chemistry, Fuzhou University, Fuzhou, China.
Li J; College of Chemistry, Fuzhou University, Fuzhou, China.
Lin Z; College of Chemistry, Fuzhou University, Fuzhou, China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 109-117.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Antifungal Agents/*pharmacology
Antineoplastic Agents/*pharmacology
Aspergillus fumigatus/*drug effects
Aurora Kinase B/*antagonists & inhibitors
Benzoates/*pharmacology
Bridged Bicyclo Compounds, Heterocyclic/*pharmacology
Antifungal Agents/chemistry ; Antineoplastic Agents/chemistry ; Aurora Kinase B/metabolism ; Benzoates/chemistry ; Bridged Bicyclo Compounds, Heterocyclic/chemistry ; Cell Cycle Checkpoints/drug effects ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Microbial Sensitivity Tests ; Molecular Structure ; Structure-Activity Relationship ; Tumor Cells, Cultured
Czasopismo naukowe
Tytuł:
Targeting protein conformations with small molecules to control protein complexes.
Autorzy:
Zacharioudakis E; Department of Biochemistry, Albert Einstein College of Medicine, Bronx, NY, USA; Department of Medicine, Albert Einstein College of Medicine, Bronx, NY, USA; Albert Einstein Cancer Center, Albert Einstein College of Medicine, Bronx, NY, USA; Wilf Family Cardiovascular Research Institute, Albert Einstein College of Medicine, Bronx, NY, USA; Institute for Aging Research, Albert Einstein College of Medicine, Bronx, NY, USA.
Gavathiotis E; Department of Biochemistry, Albert Einstein College of Medicine, Bronx, NY, USA; Department of Medicine, Albert Einstein College of Medicine, Bronx, NY, USA; Albert Einstein Cancer Center, Albert Einstein College of Medicine, Bronx, NY, USA; Wilf Family Cardiovascular Research Institute, Albert Einstein College of Medicine, Bronx, NY, USA; Institute for Aging Research, Albert Einstein College of Medicine, Bronx, NY, USA. Electronic address: .
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Źródło:
Trends in biochemical sciences [Trends Biochem Sci] 2022 Dec; Vol. 47 (12), pp. 1023-1037. Date of Electronic Publication: 2022 Aug 16.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Proteins*/chemistry
Drug Discovery*
Protein Conformation
Czasopismo naukowe
Tytuł:
Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors.
Autorzy:
El Hassab MA; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, King Salman International University (KSIU), Ras Sudr, Egypt.
Eldehna WM; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Kafrelsheikh University, Kafrelsheikh, Egypt.
Al-Rashood ST; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Alharbi A; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Eskandrani RO; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Alkahtani HM; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, Saudi Arabia.
Abou-Seri SM; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Cairo University, 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. 563-572.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Molecular Docking Simulation*
COVID-19/*drug therapy
Exoribonucleases/*antagonists & inhibitors
High-Throughput Screening Assays/*methods
SARS-CoV-2/*drug effects
Viral Nonstructural Proteins/*antagonists & inhibitors
COVID-19/virology ; Catalytic Domain ; Humans ; Ligands ; Molecular Dynamics Simulation ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
Discovery of caffeoylisocitric acid as a Keap1-dependent Nrf2 activator and its effects in mesangial cells under high glucose.
Autorzy:
Yao H; Department of Microbial and Biochemical Pharmacy, School of Pharmacy & Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, China.
Zhang W; Department of Laboratory Medicine, Xuzhou Center for Disease Control and Prevention, Xuzhou, China.
Yang F; School of Stomatology, Xuzhou Medical University, Xuzhou, China.
Ai F; Department of Microbial and Biochemical Pharmacy, School of Pharmacy & Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, China.
Du D; Department of Microbial and Biochemical Pharmacy, School of Pharmacy & Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, China.
Li Y; Department of Microbial and Biochemical Pharmacy, School of Pharmacy & Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 178-188.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Caffeic Acids/*pharmacology
Diabetic Nephropathies/*drug therapy
Glucose/*antagonists & inhibitors
Hypoglycemic Agents/*pharmacology
Kelch-Like ECH-Associated Protein 1/*metabolism
Mesangial Cells/*drug effects
NF-E2-Related Factor 2/*metabolism
Caffeic Acids/chemistry ; Cells, Cultured ; Diabetic Nephropathies/metabolism ; Diabetic Nephropathies/pathology ; Dose-Response Relationship, Drug ; Extracellular Matrix/drug effects ; Glucose/metabolism ; Humans ; Hypoglycemic Agents/chemistry ; Mesangial Cells/metabolism ; Molecular Structure ; Oxidative Stress/drug effects ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
Discovery of triterpenoids as potent dual inhibitors of pancreatic lipase and human carboxylesterase 1.
Autorzy:
Zhang J; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Pan QS; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Qian XK; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.; Translational Medicine Research Center, Guizhou Medical University, Guizhou, China.
Zhou XL; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Wang YJ; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
He RJ; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Wang LT; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Li YR; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Huo H; Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China.
Sun CG; The Second Hospital of Dalian Medical University, Dalian, China.
Sun L; The Second Hospital of Dalian Medical University, Dalian, China.
Zou LW; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
Yang L; Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, Shanghai, China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 629-640.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Carboxylic Ester Hydrolases/*antagonists & inhibitors
Enzyme Inhibitors/*pharmacology
Lipase/*antagonists & inhibitors
Pancreas/*enzymology
Triterpenes/*pharmacology
Carboxylic Ester Hydrolases/metabolism ; Dose-Response Relationship, Drug ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/chemistry ; Humans ; Lipase/metabolism ; Molecular Structure ; Structure-Activity Relationship ; Triterpenes/chemical synthesis ; Triterpenes/chemistry
Czasopismo naukowe
Tytuł:
Discovery of 2,4-thiazolidinedione-tethered coumarins as novel selective inhibitors for carbonic anhydrase IX and XII isoforms.
Autorzy:
Eldehna WM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, Egypt.
Taghour MS; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy, Al-Azhar University, Cairo, Egypt.
Al-Warhi T; Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia.
Nocentini A; Department of NEUROFARBA, Section of Pharmaceutical and Nutraceutical Sciences, University of Florence, Firenze, Italy.
Elbadawi MM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, Egypt.
Mahdy HA; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy, Al-Azhar University, Cairo, Egypt.
Abdelrahman MA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Egyptian Russian University, Cairo, Egypt.
Alotaibi OJ; Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia.
Aljaeed N; Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia.
Elimam DM; Department of Pharmacognosy, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, Egypt.; School of Molecular and Cellular Biology, Faculty of Biological Sciences, University of Leeds, Leeds, United Kingdom.
Afarinkia K; Institute of Cancer Therapeutics, University of Bradford, Bradford, United Kingdom.
Abdel-Aziz HA; Department of Applied Organic Chemistry, National Research Center, Giza, Egypt.
Supuran CT; Department of NEUROFARBA, Section of Pharmaceutical and Nutraceutical Sciences, University of Florence, Firenze, Italy.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 531-541.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Carbonic Anhydrase IX/*antagonists & inhibitors
Carbonic Anhydrase Inhibitors/*pharmacology
Carbonic Anhydrases/*metabolism
Coumarins/*pharmacology
Thiazolidinediones/*pharmacology
Antigens, Neoplasm/metabolism ; Apoptosis/drug effects ; Carbonic Anhydrase IX/metabolism ; Carbonic Anhydrase Inhibitors/chemical synthesis ; Carbonic Anhydrase Inhibitors/chemistry ; Cell Cycle/drug effects ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Coumarins/chemical synthesis ; Coumarins/chemistry ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; MCF-7 Cells ; Molecular Structure ; Structure-Activity Relationship ; Thiazolidinediones/chemical synthesis ; Thiazolidinediones/chemistry
Czasopismo naukowe
Tytuł:
The discovery of a novel series of potential ERRα inverse agonists based on p-nitrobenzenesulfonamide template for triple-negative breast cancer in vivo .
Autorzy:
Gao Z; School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan, P. R. China.
Wang T; Department of Pharmacy, Huashan Hospital, Fudan University, Shanghai, P. R. China.
Li R; School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan, P. R. China.
Du Y; School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan, P. R. China.
Lv H; School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan, P. R. China.
Zhang L; Department of Pharmacy, Huashan Hospital, Fudan University, Shanghai, P. R. China.
Chen H; Department of Pharmacy, Huashan Hospital, Fudan University, Shanghai, P. R. China.
Shi X; Department of Pharmacy, Huashan Hospital, Fudan University, Shanghai, P. R. China.
Li Q; Department of Pharmacy, Huashan Hospital, Fudan University, Shanghai, P. R. China.
Shen J; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, P. R. China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 125-134.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Antineoplastic Agents/*pharmacology
Nitrobenzenes/*pharmacology
Receptors, Estrogen/*metabolism
Sulfonamides/*pharmacology
Triple Negative Breast Neoplasms/*drug therapy
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Female ; Humans ; Molecular Docking Simulation ; Molecular Structure ; Nitrobenzenes/chemical synthesis ; Nitrobenzenes/chemistry ; Structure-Activity Relationship ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry ; Triple Negative Breast Neoplasms/metabolism ; Triple Negative Breast Neoplasms/pathology
Czasopismo naukowe
Tytuł:
Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations.
Autorzy:
Ziada S; Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 245067, France.
Diharce J; Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 245067, France.
Raimbaud E; Institut de Recherches Servier, 125 Chemin de Ronde, Croissy-sur-Seine78290, France.
Aci-Sèche S; Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 245067, France.
Ducrot P; Institut de Recherches Servier, 125 Chemin de Ronde, Croissy-sur-Seine78290, France.
Bonnet P; Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 245067, France.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Nov 28; Vol. 62 (22), pp. 5536-5549. Date of Electronic Publication: 2022 Nov 09.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Drug Discovery*
Ligands
Czasopismo naukowe
Tytuł:
MILCDock: Machine Learning Enhanced Consensus Docking for Virtual Screening in Drug Discovery.
Autorzy:
Morris CJ; Department of Physics and Astronomy, Brigham Young University, Provo, Utah84602, United States.
Stern JA; Department of Physics and Astronomy, Brigham Young University, Provo, Utah84602, United States.; Department of Computer Science, Brigham Young University, Provo, Utah84602, United States.
Stark B; Department of Physics and Astronomy, Brigham Young University, Provo, Utah84602, United States.
Christopherson M; Department of Physics and Astronomy, Brigham Young University, Provo, Utah84602, United States.
Della Corte D; Department of Physics and Astronomy, Brigham Young University, Provo, Utah84602, United States.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Nov 28; Vol. 62 (22), pp. 5342-5350. Date of Electronic Publication: 2022 Nov 07.
Typ publikacji:
Journal Article
MeSH Terms:
Machine Learning*
Drug Discovery*
Molecular Docking Simulation ; Consensus ; Ligands ; Protein Binding
Czasopismo naukowe

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