المؤلفون: Pereira F; LAQV-REQUIMTE, Department of Chemistry, NOVA School of Science and Technology, Universidade Nova de Lisboa, Caparica, Portugal., Bedda L; Drug Design and Discovery Laboratory, Helmy Institute for Medical Sciences, Zewail City of Science and Technology, Giza, Egypt.; Biomedical Sciences Program, University of Science and Technology, Zewail City of Science and Technology, Giza, Egypt., Tammam MA; Department of Biochemistry, Faculty of Agriculture, Fayoum University, Fayoum, Egypt., Alabdullah AK; Crop Genetics Department, John Innes Centre, Colney, Norwich, UK., Arafa R; Drug Design and Discovery Laboratory, Helmy Institute for Medical Sciences, Zewail City of Science and Technology, Giza, Egypt.; Biomedical Sciences Program, University of Science and Technology, Zewail City of Science and Technology, Giza, Egypt., El-Demerdash A; Division of Organic Chemistry, Department of Chemistry, Faculty of Sciences, Mansoura University, Mansoura, Egypt.; Department of Biochemistry and Metabolism, the John Innes Centre, Norwich Research Park, Norwich, UK.

المصدر: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 May; Vol. 42 (8), pp. 3983-4001. Date of Electronic Publication: 2023 May 26.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

مواضيع طبية MeSH: Alkaloids*/chemistry , Alkaloids*/pharmacology , Antiviral Agents*/pharmacology , Antiviral Agents*/chemistry , Pyrroles*/chemistry , Pyrroles*/pharmacology , SARS-CoV-2*/drug effects , SARS-CoV-2*/enzymology , Zika Virus*/enzymology , Zika Virus*/drug effects , Viral Protease Inhibitors*/chemistry , Viral Protease Inhibitors*/pharmacology, Humans ; Aquatic Organisms ; Betacoronavirus/drug effects ; Betacoronavirus/enzymology ; Binding Sites ; COVID-19/virology ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; Protein Binding ; Structure-Activity Relationship ; Coronavirus 3C Proteases/antagonists & inhibitors ; Viral Proteases

المؤلفون: Barton LS; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States. Electronic address: linda.s.barton@gsk.com., Callahan JF; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Cantizani J; GlaxoSmithKline, Severo Ochoa 2, 28760 Tres Cantos, Madrid, Spain., Concha NO; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Cotillo Torrejon I; GlaxoSmithKline, Severo Ochoa 2, 28760 Tres Cantos, Madrid, Spain., Goodwin NC; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Joshi-Pangu A; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Kiesow TJ; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., McAtee JJ; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Mellinger M; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Nixon CJ; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Padrón-Barthe L; GlaxoSmithKline, Severo Ochoa 2, 28760 Tres Cantos, Madrid, Spain., Patterson JR; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Pearson ND; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Pouliot JJ; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Rendina AR; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Buitrago Santanilla A; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Schneck JL; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Sanz O; GlaxoSmithKline, Severo Ochoa 2, 28760 Tres Cantos, Madrid, Spain., Thalji RK; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Ward P; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., Williams SP; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States., King BW; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA 19426, United States.

المصدر: Bioorganic & medicinal chemistry [Bioorg Med Chem] 2024 Feb 15; Vol. 100, pp. 117618. Date of Electronic Publication: 2024 Jan 29.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Science Country of Publication: England NLM ID: 9413298 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1464-3391 (Electronic) Linking ISSN: 09680896 NLM ISO Abbreviation: Bioorg Med Chem Subsets: MEDLINE

مواضيع طبية MeSH: Antiviral Agents*/chemistry , Antiviral Agents*/pharmacology , Furans*/chemistry , Coronavirus Protease Inhibitors*/chemistry, Lactams ; Peptide Hydrolases ; Protease Inhibitors/pharmacology ; Protease Inhibitors/chemistry ; SARS-CoV-2

المؤلفون: Tse J; Real World Solutions, IQVIA, Durham, NC, USA., Prajapati G; Merck & Co., Inc, Rahway, NJ, USA., Zhao X; Real World Solutions, IQVIA, Durham, NC, USA., Near AM; Real World Solutions, IQVIA, Durham, NC, USA., Kumar PN; Georgetown University Medical Center, Washington, DC, USA.

المصدر: Current medical research and opinion [Curr Med Res Opin] 2023 Sep; Vol. 39 (9), pp. 1237-1246. Date of Electronic Publication: 2023 Aug 10.

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

بيانات الدورية: Publisher: Informa Healthcare Country of Publication: England NLM ID: 0351014 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1473-4877 (Electronic) Linking ISSN: 03007995 NLM ISO Abbreviation: Curr Med Res Opin Subsets: MEDLINE

مواضيع طبية MeSH: HIV Infections*/drug therapy , Anti-HIV Agents*/therapeutic use , HIV Protease Inhibitors*/therapeutic use, Adult ; Humans ; United States ; Protease Inhibitors/therapeutic use ; Integrase Inhibitors/therapeutic use ; Retrospective Studies ; Electronic Health Records ; Reverse Transcriptase Inhibitors/therapeutic use ; Weight Gain ; Prescriptions

المؤلفون: Purohit P; Computational Biology and Bioinformatics Laboratory, PG Department of Botany, Berhampur University, Berhampur, India., Dash JJ; Computational Biology and Bioinformatics Laboratory, PG Department of Botany, Berhampur University, Berhampur, India., Muya JT; Department of Chemistry, Hanyang University, Seoul, South Korea.; Faculté of Science, Research Centre for Theoretical Chemistry and Physics in Central Africa, University of Kinshasa, Kinshasa, Congo., Meher BR; Computational Biology and Bioinformatics Laboratory, PG Department of Botany, Berhampur University, Berhampur, India.

المصدر: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jun; Vol. 41 (9), pp. 3900-3913. Date of Electronic Publication: 2022 Apr 07.

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

بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

مواضيع طبية MeSH: HIV Protease Inhibitors*/pharmacology , COVID-19* , HIV Infections*, Humans ; Drug Repositioning ; Molecular Docking Simulation ; SARS-CoV-2 ; Endopeptidases ; Peptide Hydrolases ; Molecular Dynamics Simulation ; Protease Inhibitors/pharmacology

المؤلفون: Karasev DA; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow 119121, Russia. Electronic address: w.dmitrykarasev@gmail.com., Sobolev BN; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow 119121, Russia., Filimonov DA; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow 119121, Russia., Lagunin A; Department of Bioinformatics, Institute of Biomedical Chemistry, Moscow 119121, Russia; Department of Bioinformatics, Pirogov Russian National Research Medical University, Moscow 117997, Russia.

المصدر: Computational biology and chemistry [Comput Biol Chem] 2024 Jun; Vol. 110, pp. 108061. Date of Electronic Publication: 2024 Mar 24.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

مواضيع طبية MeSH: Protease Inhibitors*/chemistry , Protease Inhibitors*/pharmacology , Antiviral Agents*/chemistry , Antiviral Agents*/pharmacology, Ligands ; Algorithms ; Viral Proteases/chemistry ; Viral Proteases/metabolism

المؤلفون: Xiong F; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Zhang YJ; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Jiang HY; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Wang ZH; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, P. R. China.

المصدر: Chemistry & biodiversity [Chem Biodivers] 2024 May; Vol. 21 (5), pp. e202302089. Date of Electronic Publication: 2024 Apr 16.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Verlag Helvetica Chimica Acta Country of Publication: Switzerland NLM ID: 101197449 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1612-1880 (Electronic) Linking ISSN: 16121872 NLM ISO Abbreviation: Chem Biodivers Subsets: MEDLINE

مواضيع طبية MeSH: Antiviral Agents*/chemistry , Antiviral Agents*/pharmacology , Coronavirus 3C Proteases*/antagonists & inhibitors , Coronavirus 3C Proteases*/metabolism , Coronavirus 3C Proteases*/chemistry , Molecular Docking Simulation* , Molecular Dynamics Simulation* , Protease Inhibitors*/chemistry , Protease Inhibitors*/pharmacology , Quantitative Structure-Activity Relationship* , SARS-CoV-2*/drug effects , SARS-CoV-2*/enzymology, Humans ; COVID-19 Drug Treatment ; Molecular Structure ; Thermodynamics

المؤلفون: Kovalevsky A; Neutron Scattering Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN, 37831, USA. Electronic address: kovalevskyay@ornl.gov., Aniana A; Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, DHHS, Bethesda, MD 20892-0520, USA., Coates L; Second Target Station, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN, 37831, USA., Ghirlando R; Laboratory of Molecular Biology, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, DHHS, Bethesda, MD 20892-0520, USA., Nashed NT; Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, DHHS, Bethesda, MD 20892-0520, USA., Louis JM; Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, DHHS, Bethesda, MD 20892-0520, USA. Electronic address: johnl@niddk.nih.gov.

المصدر: Journal of molecular biology [J Mol Biol] 2024 Jul 01; Vol. 436 (13), pp. 168616. Date of Electronic Publication: 2024 May 16.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 2985088R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1089-8638 (Electronic) Linking ISSN: 00222836 NLM ISO Abbreviation: J Mol Biol Subsets: MEDLINE

مواضيع طبية MeSH: Catalytic Domain* , Coronavirus 3C Proteases*/metabolism , Coronavirus 3C Proteases*/chemistry , Indazoles*/chemistry , Indazoles*/pharmacology , Protein Multimerization* , SARS-CoV-2*/enzymology , SARS-CoV-2*/metabolism , Triazines*/chemistry , Triazines*/pharmacology , Triazoles*/chemistry , Triazoles*/pharmacology , Coronavirus Protease Inhibitors*/chemistry , Coronavirus Protease Inhibitors*/pharmacology, Humans ; Models, Molecular ; Mutation ; Protein Binding ; Protein Conformation

المؤلفون: Albrijawi MT; 1 Department of Computer Engineering, Istanbul Medipol University, Istanbul, Turkey., Alhajj R; 1 Department of Computer Engineering, Istanbul Medipol University, Istanbul, Turkey.; 2 Department of Computer Science, University of Calgary, Alberta, Canada.; 3 Department of Health Informatics, University of Southern Denmark, Odense, Denmark.

المصدر: PloS one [PLoS One] 2024 Jun 21; Vol. 19 (6), pp. e0303597. Date of Electronic Publication: 2024 Jun 21 (Print Publication: 2024).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

مواضيع طبية MeSH: HIV Protease Inhibitors*/therapeutic use , HIV Protease Inhibitors*/pharmacology , HIV Protease Inhibitors*/chemistry , Drug Design* , HIV Protease*/metabolism , HIV Protease*/chemistry , HIV-1*/drug effects , Acquired Immunodeficiency Syndrome*/drug therapy, Humans ; Molecular Docking Simulation

المؤلفون: Altomare A; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Baron G; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Cambiaghi G; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Ferrario G; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Zoanni B; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Della Vedova L; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Fumagalli GM; Unitech OMICs, Università degli Studi di Milano, Viale Ortles 22/4, 20139 Milan, Italy., D'Alessandro S; Department of Pharmacological and Biomolecular Sciences, Università degli Studi di Milano, Via Carlo Pascal 36, 20133 Milan, Italy., Parapini S; Department of Biomedical Sciences for Health, Università degli Studi di Milano, Via Carlo Pascal 36, 20133 Milan, Italy., Vittorio S; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Vistoli G; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Riso P; Department of Food, Environmental and Nutritional Sciences, Università degli Studi di Milano, Via Luigi Mangiagalli 25, 20133 Milan, Italy., Carini M; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy., Delbue S; Department of Biomedical, Surgical and Dental Sciences, Università degli Studi di Milano, Via Carlo Pascal 36, 20133 Milan, Italy., Aldini G; Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy.

المصدر: Molecules (Basel, Switzerland) [Molecules] 2024 Jun 06; Vol. 29 (11). Date of Electronic Publication: 2024 Jun 06.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

مواضيع طبية MeSH: Blueberry Plants*/chemistry , Anthocyanins*/pharmacology , Anthocyanins*/chemistry , Antiviral Agents*/pharmacology , Antiviral Agents*/chemistry , SARS-CoV-2*/drug effects , SARS-CoV-2*/enzymology , Plant Extracts*/pharmacology , Plant Extracts*/chemistry , Protease Inhibitors*/pharmacology , Protease Inhibitors*/chemistry , Coronavirus 3C Proteases*/antagonists & inhibitors , Coronavirus 3C Proteases*/metabolism, Chlorocebus aethiops ; Vero Cells ; Animals ; COVID-19 Drug Treatment ; Humans ; Molecular Docking Simulation ; COVID-19/virology ; Glucosides

المؤلفون: Peralta-Moreno MN; Department of Materials Science and Physical Chemistry, Institut de Recerca en Quimica Teòrica i Computacional (IQTCUB), University of Barcelona (UB), 08028 Barcelona, Spain., Mena Y; Department of Materials Science and Physical Chemistry, Institut de Recerca en Quimica Teòrica i Computacional (IQTCUB), University of Barcelona (UB), 08028 Barcelona, Spain., Ortega-Alarcon D; Institute of Biocomputation and Physics of Complex Systems (BIFI), Joint Unit GBsC-CSIC-BIFI, Universidad de Zaragoza, 50018 Zaragoza, Spain.; Departamento de Bioquímica y Biología Molecular y Celular, Universidad de Zaragoza, 50009 Zaragoza, Spain., Jimenez-Alesanco A; Institute of Biocomputation and Physics of Complex Systems (BIFI), Joint Unit GBsC-CSIC-BIFI, Universidad de Zaragoza, 50018 Zaragoza, Spain.; Departamento de Bioquímica y Biología Molecular y Celular, Universidad de Zaragoza, 50009 Zaragoza, Spain., Vega S; Institute of Biocomputation and Physics of Complex Systems (BIFI), Joint Unit GBsC-CSIC-BIFI, Universidad de Zaragoza, 50018 Zaragoza, Spain., Abian O; Institute of Biocomputation and Physics of Complex Systems (BIFI), Joint Unit GBsC-CSIC-BIFI, Universidad de Zaragoza, 50018 Zaragoza, Spain.; Departamento de Bioquímica y Biología Molecular y Celular, Universidad de Zaragoza, 50009 Zaragoza, Spain.; Instituto de Investigación Sanitaria de Aragón (IIS Aragon), 50009 Zaragoza, Spain.; Centro de Investigación Biomédica en Red en el Área Temática de Enfermedades Hepáticas Digestivas (CIBERehd), 28029 Madrid, Spain., Velazquez-Campoy A; Institute of Biocomputation and Physics of Complex Systems (BIFI), Joint Unit GBsC-CSIC-BIFI, Universidad de Zaragoza, 50018 Zaragoza, Spain.; Departamento de Bioquímica y Biología Molecular y Celular, Universidad de Zaragoza, 50009 Zaragoza, Spain.; Instituto de Investigación Sanitaria de Aragón (IIS Aragon), 50009 Zaragoza, Spain.; Centro de Investigación Biomédica en Red en el Área Temática de Enfermedades Hepáticas Digestivas (CIBERehd), 28029 Madrid, Spain., Thomson TM; Centro de Investigación Biomédica en Red en el Área Temática de Enfermedades Hepáticas Digestivas (CIBERehd), 28029 Madrid, Spain.; Institute of Molecular Biology of Barcelona (IBMB-CSIC), 08028 Barcelona, Spain.; Instituto de investigaciones de la Altura, Universidad Peruana Cayetano Heredia, Av. Honorio Delgado 430, Lima 15102, Peru., Pinto M; AbbVie Deutschland GmbH & Co. KG, Computational Drug Discovery, Knollstrasse, 67061 Ludwigshafen, Germany., Granadino-Roldán JM; Departamento de Química Física y Analítica, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus 'Las Lagunillas' s/n, 23071 Jaén, Spain., Santos Tomas M; Department of Architecture Technology, Universitat Politecnica de Catalunya (UPC), Av. Diagonal 649, 08028 Barcelona, Spain., Perez JJ; Department of Chemical Engineering, Universitat Politecnica de Catalunya (UPC), Barcelona Tech. Av. Diagonal, 647, 08028 Barcelona, Spain., Rubio-Martinez J; Department of Materials Science and Physical Chemistry, Institut de Recerca en Quimica Teòrica i Computacional (IQTCUB), University of Barcelona (UB), 08028 Barcelona, Spain.

المصدر: International journal of molecular sciences [Int J Mol Sci] 2024 Jun 01; Vol. 25 (11). Date of Electronic Publication: 2024 Jun 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: Molecular Docking Simulation* , SARS-CoV-2*/drug effects , SARS-CoV-2*/enzymology , Coronavirus 3C Proteases*/antagonists & inhibitors , Coronavirus 3C Proteases*/chemistry , Coronavirus 3C Proteases*/metabolism , Antiviral Agents*/pharmacology , Antiviral Agents*/chemistry , Molecular Dynamics Simulation* , Protease Inhibitors*/pharmacology , Protease Inhibitors*/chemistry, Humans ; COVID-19/virology ; Drug Discovery/methods ; High-Throughput Screening Assays/methods ; Drug Evaluation, Preclinical/methods ; Protein Binding ; Ligands