المؤلفون: Nussinov R; Computational Structural Biology Section, Frederick National Laboratory for Cancer Research in the Cancer Innovation Laboratory, National Cancer Institute, Frederick, MD, USA.; Department of Human Molecular Genetics and Biochemistry, Sackler School of Medicine, Tel Aviv University, Tel Aviv, Israel., Jang H; Computational Structural Biology Section, Frederick National Laboratory for Cancer Research in the Cancer Innovation Laboratory, National Cancer Institute, Frederick, MD, USA.

المصدر: Expert opinion on drug discovery [Expert Opin Drug Discov] 2024 Sep; Vol. 19 (9), pp. 1071-1085. Date of Electronic Publication: 2024 Jul 28.

نوع المنشور: Journal Article; Review

بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 101295755 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1746-045X (Electronic) Linking ISSN: 17460441 NLM ISO Abbreviation: Expert Opin Drug Discov Subsets: MEDLINE

مواضيع طبية MeSH: Drug Design* , Antineoplastic Agents*/pharmacology , Allosteric Site* , Neoplasms*/drug therapy, Allosteric Regulation/drug effects ; Humans ; Ligands ; Drug Development ; Drug Discovery/methods ; Proteins/metabolism ; Animals ; Catalytic Domain

المؤلفون: Mehlman T; Structural Biology Initiative, CUNY Advanced Science Research Center, New York, NY 10031, USA; PhD Program in Biochemistry, CUNY Graduate Center, New York, NY 10016, USA., Ginn HM; Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; Institute for Nanostructure and Solid State Physics, Universität Hamburg, Hamburg, Germany; Division of Life Sciences, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, UK., Keedy DA; Structural Biology Initiative, CUNY Advanced Science Research Center, New York, NY 10031, USA; Department of Chemistry and Biochemistry, City College of New York, New York, NY 10031, USA; PhD Programs in Biochemistry, Biology, & Chemistry, CUNY Graduate Center, New York, NY 10016, USA. Electronic address: dkeedy@gc.cuny.edu.

المصدر: Structure (London, England : 1993) [Structure] 2024 Aug 08; Vol. 32 (8), pp. 1231-1238.e4. Date of Electronic Publication: 2024 Jun 10.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Cell Press Country of Publication: United States NLM ID: 101087697 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1878-4186 (Electronic) Linking ISSN: 09692126 NLM ISO Abbreviation: Structure Subsets: MEDLINE

مواضيع طبية MeSH: Protein Tyrosine Phosphatase, Non-Receptor Type 1*/chemistry , Protein Tyrosine Phosphatase, Non-Receptor Type 1*/metabolism , Allosteric Site* , Protein Binding*, Crystallography, X-Ray ; Humans ; Ligands ; Catalytic Domain ; Models, Molecular ; Allosteric Regulation ; Binding Sites ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Enzyme Inhibitors/metabolism ; Small Molecule Libraries/chemistry ; Protein Conformation

المؤلفون: Mosa FES; Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, Alberta, Canada., Alqahtani MA; Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, Alberta, Canada., El-Ghiaty MA; Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, Alberta, Canada., Dyck JRB; Department of Pediatrics, Faculty of Medicine and Dentistry, University of Alberta, Edmonton, Alberta, Canada., Barakat K; Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, Alberta, Canada., El-Kadi AOS; Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, Alberta, Canada.

المصدر: Drug development research [Drug Dev Res] 2024 Aug; Vol. 85 (5), pp. e22232.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Wiley-Liss Country of Publication: United States NLM ID: 8204468 Publication Model: Print Cited Medium: Internet ISSN: 1098-2299 (Electronic) Linking ISSN: 02724391 NLM ISO Abbreviation: Drug Dev Res Subsets: MEDLINE

مواضيع طبية MeSH: Receptors, Aryl Hydrocarbon*/metabolism , Receptors, Aryl Hydrocarbon*/antagonists & inhibitors , Receptors, Aryl Hydrocarbon*/chemistry , Allosteric Site*, Humans ; Allosteric Regulation/drug effects ; Pyrimidines/pharmacology ; Pyrimidines/chemistry ; Basic Helix-Loop-Helix Transcription Factors/metabolism ; Basic Helix-Loop-Helix Transcription Factors/antagonists & inhibitors ; Basic Helix-Loop-Helix Transcription Factors/chemistry ; Molecular Dynamics Simulation ; Drug Approval ; Cytochrome P-450 CYP1A1/metabolism ; Cytochrome P-450 CYP1A1/antagonists & inhibitors

المؤلفون: Cecchini M; Institut de Chimie de Strasbourg, CNRS UMR 7177, Université de Strasbourg, Strasbourg, France., Corringer PJ; Channel Receptors Unit, Institut Pasteur, Université Paris Cité, CNRS UMR 3571, Paris, France., Changeux JP; Department of Neuroscience, Institut Pasteur, Université Paris Cité, CNRS UMR 3571, Paris, France; email: changeux@noos.fr.

المصدر: Annual review of biochemistry [Annu Rev Biochem] 2024 Aug; Vol. 93 (1), pp. 339-366. Date of Electronic Publication: 2024 Jul 02.

نوع المنشور: Journal Article; Review

بيانات الدورية: Publisher: Annual Reviews Country of Publication: United States NLM ID: 2985150R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1545-4509 (Electronic) Linking ISSN: 00664154 NLM ISO Abbreviation: Annu Rev Biochem Subsets: MEDLINE

مواضيع طبية MeSH: Receptors, Nicotinic*/metabolism , Receptors, Nicotinic*/chemistry , Receptors, Nicotinic*/genetics , Signal Transduction* , Cryoelectron Microscopy* , Allosteric Site* , Molecular Dynamics Simulation*, Allosteric Regulation ; Humans ; Animals ; Crystallography, X-Ray ; Binding Sites ; Protein Conformation ; Ligands ; Models, Molecular ; Protein Multimerization ; Nicotinic Agonists/chemistry ; Nicotinic Agonists/pharmacology ; Nicotinic Agonists/metabolism

المؤلفون: Chen X; College of Chemistry, Sichuan University, Chengdu, China., Wang K; Division of Nephrology and Kidney Research Institute, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu, China., Chen J; College of Chemistry, Sichuan University, Chengdu, China., Wu C; Division of Nephrology and Kidney Research Institute, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu, China., Mao J; College of Chemistry, Sichuan University, Chengdu, China., Song Y; College of Chemistry, Sichuan University, Chengdu, China., Liu Y; College of Computer Science, Sichuan University, Chengdu, China., Shao Z; Division of Nephrology and Kidney Research Institute, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu, China. zhenhuashao@scu.edu.cn.; Frontiers Medical Center, Tianfu Jincheng Laboratory, Chengdu, China. zhenhuashao@scu.edu.cn., Pu X; College of Chemistry, Sichuan University, Chengdu, China. xmpuscu@scu.edu.cn.

المصدر: Nature communications [Nat Commun] 2024 Sep 16; Vol. 15 (1), pp. 8130. Date of Electronic Publication: 2024 Sep 16.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE

مواضيع طبية MeSH: Allosteric Site* , Machine Learning* , Receptors, Adrenergic, beta-2*/chemistry , Receptors, Adrenergic, beta-2*/metabolism, Humans ; Allosteric Regulation ; Drug Design ; Molecular Dynamics Simulation ; Protein Conformation

المؤلفون: Lin YY; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China., Lu Y; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China., Li CY; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China., Ma XF; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China., Shao MQ; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China., Gao YH; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China., Zhang YQ; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China., Jiang HN; Departments of Chemical Biology and Pharmacology, College of Basic Medical Sciences, Shanghai Jiao Tong University School of Medicine, Shanghai, China., Liu Y; Departments of Chemical Biology and Pharmacology, College of Basic Medical Sciences, Shanghai Jiao Tong University School of Medicine, Shanghai, China., Yang Y; Departments of Chemical Biology and Pharmacology, College of Basic Medical Sciences, Shanghai Jiao Tong University School of Medicine, Shanghai, China., Huang LD; Departments of Chemical Biology and Pharmacology, College of Basic Medical Sciences, Shanghai Jiao Tong University School of Medicine, Shanghai, China., Cao P; Hospital of Integrated Traditional Chinese and Western Medicine, Nanjing University of Chinese Medicine, Nanjing, China., Wang HS; State Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Collaborative Innovation Center for Guangxi Ethnic Medicine, School of Chemistry and Pharmaceutical Sciences of Guangxi Normal University, Guilin, China. whengshan@163.com., Wang J; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China. wangjin@cpu.edu.cn.; School of Science, China Pharmaceutical University, Nanjing, China. wangjin@cpu.edu.cn., Yu Y; School of Basic Medicine and Clinical Pharmacy, and State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China. yuye@cpu.edu.cn.; Departments of Chemical Biology and Pharmacology, College of Basic Medical Sciences, Shanghai Jiao Tong University School of Medicine, Shanghai, China. yuye@cpu.edu.cn.; Key Laboratory of Preclinical Study for New Drugs of Gansu Province, School of Basic Medical Sciences, Lanzhou University, Lanzhou, China. yuye@cpu.edu.cn.

المصدر: Nature communications [Nat Commun] 2024 Sep 03; Vol. 15 (1), pp. 7652. Date of Electronic Publication: 2024 Sep 03.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE

مواضيع طبية MeSH: Receptors, Purinergic P2X3*/metabolism , Receptors, Purinergic P2X3*/chemistry , Receptors, Purinergic P2X3*/genetics , Allosteric Site* , Protein Domains*, Animals ; Humans ; Mice ; HEK293 Cells ; Adenosine Triphosphate/metabolism ; Male ; Mice, Inbred C57BL ; Allosteric Regulation

المؤلفون: Li N; Key Laboratory of Protection, Development and Utilization of Medicinal Resources in Liupanshan Area, Ministry of Education, Peptide & Protein Drug Research Center, School of Pharmacy, Ningxia Medical University, Yinchuan 750004, China; Medicinal Chemistry and Bioinformatics Center, Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China., Zheng G; Department of VIP Clinic, Changhai Hospital, Affiliated to Naval Medical University, Shanghai 200433, China., Fu L; Department of Nephrology, People's Hospital of Pudong New Area, Shanghai University of Medicine & Health Sciences, Shanghai 201299, China., Liu N; Key Laboratory of Protection, Development and Utilization of Medicinal Resources in Liupanshan Area, Ministry of Education, Peptide & Protein Drug Research Center, School of Pharmacy, Ningxia Medical University, Yinchuan 750004, China., Chen T; Department of Cardiology, Changzheng Hospital, Affiliated to Naval Medical University, Shanghai 200003, China. Electronic address: pipidan@126.com., Lu S; Key Laboratory of Protection, Development and Utilization of Medicinal Resources in Liupanshan Area, Ministry of Education, Peptide & Protein Drug Research Center, School of Pharmacy, Ningxia Medical University, Yinchuan 750004, China; Medicinal Chemistry and Bioinformatics Center, Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China. Electronic address: lushaoyong@sjtu.edu.cn.

المصدر: Drug discovery today [Drug Discov Today] 2024 Oct; Vol. 29 (10), pp. 104141. Date of Electronic Publication: 2024 Aug 19.

نوع المنشور: Journal Article; Review

بيانات الدورية: Publisher: Elsevier Science Ltd. Country of Publication: England NLM ID: 9604391 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1878-5832 (Electronic) Linking ISSN: 13596446 NLM ISO Abbreviation: Drug Discov Today Subsets: MEDLINE

مواضيع طبية MeSH: Drug Discovery*/methods , Drug Design* , Allosteric Site*, Humans ; Allosteric Regulation/drug effects ; Animals ; Structure-Activity Relationship

المؤلفون: Liu Y; Interdisciplinary Research Center for Biology and Chemistry, Liaoning Normal University, Dalian, 116029, China; Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China., Li Y; Interdisciplinary Research Center for Biology and Chemistry, Liaoning Normal University, Dalian, 116029, China; Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China., Li G; Interdisciplinary Research Center for Biology and Chemistry, Liaoning Normal University, Dalian, 116029, China; Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China., Wang A; Interdisciplinary Research Center for Biology and Chemistry, Liaoning Normal University, Dalian, 116029, China; Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China. Electronic address: wangah@lnnu.edu.cn., Chu H; Interdisciplinary Research Center for Biology and Chemistry, Liaoning Normal University, Dalian, 116029, China; Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China. Electronic address: chuhy2009@dicp.ac.cn.

المصدر: Archives of biochemistry and biophysics [Arch Biochem Biophys] 2024 Oct; Vol. 760, pp. 110137. Date of Electronic Publication: 2024 Aug 30.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Elsevier Country of Publication: United States NLM ID: 0372430 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-0384 (Electronic) Linking ISSN: 00039861 NLM ISO Abbreviation: Arch Biochem Biophys Subsets: MEDLINE

مواضيع طبية MeSH: Proto-Oncogene Proteins p21(ras)*/chemistry , Proto-Oncogene Proteins p21(ras)*/metabolism , Proto-Oncogene Proteins p21(ras)*/genetics , Proto-Oncogene Proteins p21(ras)*/antagonists & inhibitors , Allosteric Site* , Molecular Dynamics Simulation* , Mutation*, Humans ; Guanosine Triphosphate/metabolism ; Guanosine Triphosphate/chemistry ; Allosteric Regulation ; Protein Binding ; Guanosine Diphosphate/metabolism ; Guanosine Diphosphate/chemistry

المؤلفون: Gupta G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA., Verkhivker G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.; Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA 92618, USA.

المصدر: International journal of molecular sciences [Int J Mol Sci] 2024 May 01; Vol. 25 (9). Date of Electronic Publication: 2024 May 01.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

مواضيع طبية MeSH: Spike Glycoprotein, Coronavirus*/chemistry , Spike Glycoprotein, Coronavirus*/metabolism , Spike Glycoprotein, Coronavirus*/antagonists & inhibitors , Molecular Docking Simulation* , Allosteric Site* , SARS-CoV-2*/drug effects , SARS-CoV-2*/metabolism , Molecular Dynamics Simulation* , Protein Binding*, Allosteric Regulation ; Ligands ; Humans ; Binding Sites ; Protein Conformation ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Antiviral Agents/metabolism ; Protein Multimerization ; Machine Learning

المؤلفون: Byun S; Department of Agricultural Biotechnology, Seoul National University, Korea., Park C; Department of Agricultural Biotechnology, Seoul National University, Korea., Suh JY; Department of Agricultural Biotechnology, Seoul National University, Korea.; Research Institute of Agriculture and Life Sciences, Seoul National University, Korea., Witte CP; Department of Molecular Nutrition and Biochemistry of Plants, Leibniz University Hannover, Germany., Rhee S; Department of Agricultural Biotechnology, Seoul National University, Korea.; Research Institute of Agriculture and Life Sciences, Seoul National University, Korea.

المصدر: The FEBS journal [FEBS J] 2024 May; Vol. 291 (9), pp. 1992-2008. Date of Electronic Publication: 2024 Feb 16.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Published by Blackwell Pub. on behalf of the Federation of European Biochemical Societies Country of Publication: England NLM ID: 101229646 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1742-4658 (Electronic) Linking ISSN: 1742464X NLM ISO Abbreviation: FEBS J Subsets: MEDLINE

مواضيع طبية MeSH: Saccharomyces cerevisiae*/genetics , Saccharomyces cerevisiae*/enzymology , Saccharomyces cerevisiae*/metabolism , Adenosine Triphosphate*/metabolism , Inosine*/metabolism , Saccharomyces cerevisiae Proteins*/metabolism , Saccharomyces cerevisiae Proteins*/genetics , Saccharomyces cerevisiae Proteins*/chemistry , Allosteric Site*, Kinetics ; Catalytic Domain ; Allosteric Regulation ; Crystallography, X-Ray ; Inosine Monophosphate/metabolism ; Models, Molecular ; Protein Conformation ; Protein Binding