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Wyszukujesz frazę ""Protease Inhibitors"" wg kryterium: Temat


Tytuł :
In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection.
Autorzy :
Martorana A; Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche, University of Palermo, Viale delle Scienze-Ed. 17, I-90128 Palermo, Italy.
Gentile C; Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche, University of Palermo, Viale delle Scienze-Ed. 17, I-90128 Palermo, Italy.
Lauria A; Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche, University of Palermo, Viale delle Scienze-Ed. 17, I-90128 Palermo, Italy.
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Źródło :
Viruses [Viruses] 2020 Jul 26; Vol. 12 (8). Date of Electronic Publication: 2020 Jul 26.
Typ publikacji :
Journal Article
MeSH Terms :
Pandemics*
Antiviral Agents/*chemistry
Antiviral Agents/*pharmacology
Betacoronavirus/*drug effects
Betacoronavirus/*enzymology
Coronavirus Infections/*drug therapy
Cysteine Endopeptidases/*chemistry
NAD/*metabolism
Pneumonia, Viral/*drug therapy
Protease Inhibitors/*pharmacology
Viral Nonstructural Proteins/*antagonists & inhibitors
Viral Nonstructural Proteins/*chemistry
Aging/metabolism ; Binding Sites ; COVID-19 ; Computer Simulation ; Coronavirus 3C Proteases ; Coronavirus Infections/metabolism ; Coronavirus Infections/virology ; DNA Damage ; Drug Repositioning ; HIV Protease Inhibitors/chemistry ; HIV Protease Inhibitors/pharmacology ; Humans ; Models, Molecular ; Molecular Docking Simulation ; Oxidation-Reduction ; Pneumonia, Viral/metabolism ; Pneumonia, Viral/virology ; Protease Inhibitors/chemistry ; SARS-CoV-2
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
[SARS-CoV-2 protease: an excellent target to develop drugs against COVID-19].
Autorzy :
Ladoux A; Université Côte d'Azur, Institut de biologie Valrose, Faculté de médecine, 28 avenue Valombrose, 06107 Nice, France.
Azoulay S; Université Côte d'Azur, Institut de chimie de Nice, Faculté des sciences, 28 avenue Valrose, 06108 Nice, France.
Dani C; Université Côte d'Azur, Institut de biologie Valrose, Faculté de médecine, 28 avenue Valombrose, 06107 Nice, France.
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Transliterated Title :
Cibler la protéase majeure du SARS-CoV-2 pour fabriquer un médicament efficace contre ce coronavirus.
Źródło :
Medecine sciences : M/S [Med Sci (Paris)] 2020 Jun-Jul; Vol. 36 (6-7), pp. 555-558. Date of Electronic Publication: 2020 Jun 19.
Typ publikacji :
Wiadomości
MeSH Terms :
Antiviral Agents/*therapeutic use
Betacoronavirus/*enzymology
Coronavirus Infections/*drug therapy
Pneumonia, Viral/*drug therapy
Protease Inhibitors/*therapeutic use
Betacoronavirus/physiology ; COVID-19 ; Coronavirus Infections/epidemiology ; Coronavirus Infections/prevention & control ; HIV Protease Inhibitors/therapeutic use ; Humans ; Pandemics/prevention & control ; Peptide Hydrolases/physiology ; Pneumonia, Viral/epidemiology ; Pneumonia, Viral/prevention & control ; SARS-CoV-2 ; Virus Replication
Periodyk
Tytuł :
Repurposing of renin inhibitors as SARS-COV-2 main protease inhibitors: A computational study.
Autorzy :
Refaey RH; Pharmaceutical Chemistry Department, Faculty of Pharmacy, October University for Modern Sciences and Arts (MSA), Giza, Egypt.
El-Ashrey MK; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Kasr Elini St., Cairo, 11562, Egypt; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University (ERU), Cairo, Egypt. Electronic address: .
Nissan YM; Pharmaceutical Chemistry Department, Faculty of Pharmacy, October University for Modern Sciences and Arts (MSA), Giza, Egypt; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Kasr Elini St., Cairo, 11562, Egypt.
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Źródło :
Virology [Virology] 2021 Feb; Vol. 554, pp. 48-54. Date of Electronic Publication: 2020 Dec 24.
Typ publikacji :
Journal Article
MeSH Terms :
Drug Repositioning*
Coronavirus 3C Proteases/*antagonists & inhibitors
Protease Inhibitors/*pharmacology
Renin/*antagonists & inhibitors
SARS-CoV-2/*drug effects
COVID-19/drug therapy ; COVID-19/virology ; Catalytic Domain ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Imidazoles/chemistry ; Imidazoles/metabolism ; Imidazoles/pharmacology ; Models, Molecular ; Protease Inhibitors/chemistry ; Protease Inhibitors/metabolism ; Protein Binding ; SARS-CoV-2/enzymology
Czasopismo naukowe
Tytuł :
Systematic Search for SARS-CoV-2 Main Protease Inhibitors for Drug Repurposing: Ethacrynic Acid as a Potential Drug.
Autorzy :
Isgrò C; Department of Basic Medical Sciences, Neurosciences and Sense Organs, University of Bari Aldo Moro, Piazza G. Cesare 11, 70124 Bari, Italy.; Department of Medicine, University Campus Bio-Medico of Rome, Via Alvaro del Portillo 21, 00128 Rome, Italy.
Sardanelli AM; Department of Basic Medical Sciences, Neurosciences and Sense Organs, University of Bari Aldo Moro, Piazza G. Cesare 11, 70124 Bari, Italy.; Department of Medicine, University Campus Bio-Medico of Rome, Via Alvaro del Portillo 21, 00128 Rome, Italy.
Palese LL; Department of Basic Medical Sciences, Neurosciences and Sense Organs, University of Bari Aldo Moro, Piazza G. Cesare 11, 70124 Bari, Italy.
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Źródło :
Viruses [Viruses] 2021 Jan 13; Vol. 13 (1). Date of Electronic Publication: 2021 Jan 13.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Antiviral Agents/*pharmacology
Coronavirus 3C Proteases/*antagonists & inhibitors
Ethacrynic Acid/*pharmacology
Protease Inhibitors/*pharmacokinetics
SARS-CoV-2/*drug effects
Antiviral Agents/chemistry ; Catalytic Domain ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Databases, Factual ; Drug Repositioning ; Ethacrynic Acid/chemistry ; Inhibitory Concentration 50 ; Molecular Docking Simulation ; Protease Inhibitors/chemistry ; SARS-CoV-2/enzymology
Czasopismo naukowe
Tytuł :
QSAR Modeling of SARS-CoV M Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2.
Autorzy :
Alves VM; Office of Data Science, National Toxicology Program, NIEHS, Morrisville, NC, 27560, USA.
Bobrowski T; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.
Melo-Filho CC; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.
Korn D; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.; Department of Computer Science, University of North Carolina, Chapel Hill, NC, 27599, USA.
Auerbach S; Toxinformatics Group, National Toxicology Program, NIEHS, Morrisville, NC, 27560, USA.
Schmitt C; Office of Data Science, National Toxicology Program, NIEHS, Morrisville, NC, 27560, USA.
Muratov EN; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.; Department of Pharmaceutical Sciences, Federal University of Paraiba, Joao Pessoa, PB, Brazil.
Tropsha A; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.
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Źródło :
Molecular informatics [Mol Inform] 2021 Jan; Vol. 40 (1), pp. e2000113. Date of Electronic Publication: 2020 Aug 24.
Typ publikacji :
Journal Article; Randomized Controlled Trial; Research Support, N.I.H., Extramural
MeSH Terms :
Antiviral Agents*/chemistry
Antiviral Agents*/therapeutic use
COVID-19*/drug therapy
COVID-19*/enzymology
Coronavirus 3C Proteases*/antagonists & inhibitors
Coronavirus 3C Proteases*/chemistry
Drug Repositioning*
Molecular Docking Simulation*
Protease Inhibitors*/chemistry
Protease Inhibitors*/therapeutic use
Imidazoles/*chemistry
Indoleacetic Acids/*chemistry
SARS-CoV-2/*enzymology
Sulfoxides/*chemistry
Catalytic Domain ; Humans ; Imidazoles/therapeutic use ; Indoleacetic Acids/therapeutic use ; Quantitative Structure-Activity Relationship ; Sulfoxides/therapeutic use
Czasopismo naukowe
Tytuł :
Targeting SARS-CoV-2 Main Protease: A Computational Drug Repurposing Study.
Autorzy :
Baby K; Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India.
Maity S; Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India.
Mehta CH; Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India.
Suresh A; Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India.
Nayak UY; Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India.
Nayak Y; Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India. Electronic address: .
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Źródło :
Archives of medical research [Arch Med Res] 2021 Jan; Vol. 52 (1), pp. 38-47. Date of Electronic Publication: 2020 Sep 17.
Typ publikacji :
Journal Article
MeSH Terms :
Antiviral Agents/*therapeutic use
COVID-19/*drug therapy
Coronavirus 3C Proteases/*antagonists & inhibitors
Drug Repositioning/*methods
Protease Inhibitors/*therapeutic use
SARS-CoV-2/*enzymology
Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/virology ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Drug Discovery/methods ; Humans ; Molecular Docking Simulation/methods ; Molecular Dynamics Simulation ; Molecular Targeted Therapy ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects
Czasopismo naukowe
Tytuł :
Structure-Based Screening to Discover New Inhibitors for Papain-like Proteinase of SARS-CoV-2: An In Silico Study.
Autorzy :
Jamalan M; Department of Biochemistry, Abadan Faculty of Medical Sciences, Abadan 6313833177, Iran.
Barzegari E; Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah 6715847141, Iran.
Gholami-Borujeni F; Department of Environmental Health, Mazandaran University of Medical Sciences, Mazandaran 4815733971, Iran.
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Źródło :
Journal of proteome research [J Proteome Res] 2021 Jan 01; Vol. 20 (1), pp. 1015-1026. Date of Electronic Publication: 2020 Dec 22.
Typ publikacji :
Journal Article
MeSH Terms :
Antiviral Agents/*pharmacology
Coronavirus 3C Proteases/*antagonists & inhibitors
Coronavirus 3C Proteases/*chemistry
Protease Inhibitors/*pharmacology
Antiviral Agents/adverse effects ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacokinetics ; Binding Sites ; Chemical and Drug Induced Liver Injury/etiology ; Computer Simulation ; Coronavirus 3C Proteases/genetics ; Coronavirus 3C Proteases/metabolism ; Drug Evaluation, Preclinical/methods ; Humans ; Microsomes, Liver/drug effects ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors/adverse effects ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacokinetics ; Protein Conformation ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Darunavir: A comprehensive profile.
Autorzy :
Darwish IA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Kingdom of Saudi Arabia; Department of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Assiut University, Assiut, Egypt. Electronic address: .
Al-Majed AA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Kingdom of Saudi Arabia.
Alsaif NA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Kingdom of Saudi Arabia.
Bakheit AH; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Kingdom of Saudi Arabia; Department of Chemistry, Faculty of Science and Technology, Al-Neelain University, Khartoum, Sudan.
Herqash RN; Medicinal Aromatic and Poisonous Plant Research Center, College of Pharmacy, King Saud University, Riyadh, Kingdom of Saudi Arabia.
Alzaid A; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Kingdom of Saudi Arabia.
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Źródło :
Profiles of drug substances, excipients, and related methodology [Profiles Drug Subst Excip Relat Methodol] 2021; Vol. 46, pp. 1-50. Date of Electronic Publication: 2020 Aug 21.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Darunavir*/pharmacology
Darunavir*/therapeutic use
HIV Infections*/drug therapy
HIV Protease Inhibitors*/pharmacology
HIV Protease Inhibitors*/therapeutic use
HIV-1*/drug effects
Drug Resistance, Viral ; Female ; Humans ; Pregnancy ; United States
Czasopismo naukowe
Tytuł :
Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease.
Autorzy :
Gahlawat A; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar 160062, Punjab, India.
Kumar N; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar 160062, Punjab, India.
Kumar R; Department of Clinical Microbiology and Laboratory for Molecular Infection Medicine Sweden (MIMS), Umeå University, SE-90185 Umeå, Sweden.
Sandhu H; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar 160062, Punjab, India.
Singh IP; Department of Natural Products, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar 160062, Punjab, India.
Singh S; Department of Pharmaceutical Analysis, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar 160062, Punjab, India.
Sjöstedt A; Department of Clinical Microbiology and Laboratory for Molecular Infection Medicine Sweden (MIMS), Umeå University, SE-90185 Umeå, Sweden.
Garg P; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar 160062, Punjab, India.
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Źródło :
Journal of chemical information and modeling [J Chem Inf Model] 2020 Dec 28; Vol. 60 (12), pp. 5781-5793. Date of Electronic Publication: 2020 Aug 04.
Typ publikacji :
Journal Article
MeSH Terms :
Antiviral Agents/*chemistry
COVID-19/*drug therapy
Coronavirus 3C Proteases/*chemistry
Mutant Proteins/*chemistry
SARS-CoV-2/*drug effects
Viral Protease Inhibitors/*chemistry
Amino Acid Sequence ; Antiviral Agents/metabolism ; Antiviral Agents/pharmacology ; Catalytic Domain ; Coronavirus 3C Proteases/metabolism ; Databases, Factual ; Drug Design ; Humans ; Hydrophobic and Hydrophilic Interactions ; Models, Molecular ; Mutant Proteins/metabolism ; Protein Conformation ; Structure-Activity Relationship ; Viral Protease Inhibitors/metabolism ; Viral Protease Inhibitors/pharmacology
Czasopismo naukowe
Tytuł :
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.
Autorzy :
Deeks HM; Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.; Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom.
Walters RK; Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.; Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom.
Barnoud J; Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
Glowacki DR; Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.; Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom.
Mulholland AJ; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
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Źródło :
Journal of chemical information and modeling [J Chem Inf Model] 2020 Dec 28; Vol. 60 (12), pp. 5803-5814. Date of Electronic Publication: 2020 Nov 11.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Antiviral Agents/*chemistry
Benzeneacetamides/*chemistry
COVID-19/*metabolism
Coronavirus 3C Proteases/*metabolism
Imidazoles/*chemistry
SARS-CoV-2/*enzymology
Viral Protease Inhibitors/*chemistry
Antiviral Agents/pharmacokinetics ; Antiviral Agents/pharmacology ; Benzeneacetamides/pharmacokinetics ; Benzeneacetamides/pharmacology ; Coronavirus 3C Proteases/genetics ; Crystallization ; Drug Design ; Humans ; Hydrogen Bonding ; Imidazoles/pharmacokinetics ; Imidazoles/pharmacology ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Mutation ; Oligopeptides/chemistry ; Oligopeptides/metabolism ; Protein Conformation ; Structure-Activity Relationship ; Viral Protease Inhibitors/pharmacokinetics ; Viral Protease Inhibitors/pharmacology
Czasopismo naukowe
Tytuł :
Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease.
Autorzy :
Ngo ST; Laboratory of Theoretical and Computational Biophysics, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam.; Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam.
Quynh Anh Pham N; Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT), Ho Chi Minh City 700000, Vietnam.
Thi Le L; School of Biotechnology, International University, Ho Chi Minh Ciy 700000, Vietnam.
Pham DH; Division of Immunobiology, Cincinnati Children's Hospital Medical Center, Cincinnati, Ohio 45229, United States.
Vu VV; NTT Hi-Tech Institute, Nguyen Tat Thanh University, Ho Chi Minh City 700000, Vietnam.
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Źródło :
Journal of chemical information and modeling [J Chem Inf Model] 2020 Dec 28; Vol. 60 (12), pp. 5771-5780. Date of Electronic Publication: 2020 Jun 28.
Typ publikacji :
Journal Article
MeSH Terms :
Antiviral Agents/*chemistry
COVID-19/*drug therapy
HIV Protease/*metabolism
HIV Protease Inhibitors/*chemistry
SARS-CoV-2/*drug effects
Amino Acid Sequence ; Antiviral Agents/metabolism ; Antiviral Agents/pharmacology ; Binding Sites ; Biological Products/chemistry ; Biological Products/pharmacology ; Darunavir/chemistry ; Darunavir/pharmacology ; Databases, Factual ; Drug Design ; Glucosides/chemistry ; Glucosides/pharmacology ; HIV Protease Inhibitors/metabolism ; HIV Protease Inhibitors/pharmacology ; Humans ; Molecular Docking Simulation ; Peptides/chemistry ; Phenols/chemistry ; Phenols/pharmacology ; Protein Binding ; Structure-Activity Relationship ; Thermodynamics
Czasopismo naukowe
Tytuł :
Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M and cathepsin L.
Autorzy :
Sacco MD; Department of Molecular Medicine, Morsani College of Medicine, University of South Florida, Tampa, FL 33612, USA.
Ma C; Department of Pharmacology and Toxicology, College of Pharmacy, The University of Arizona, Tucson, AZ 85721, USA.
Lagarias P; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, National and Kapodistrian University of Athens, Athens 15771, Greece.
Gao A; Department of Pharmacology and Toxicology, College of Pharmacy, The University of Arizona, Tucson, AZ 85721, USA.
Townsend JA; Department of Chemistry and Biochemistry, The University of Arizona, Tucson, AZ 85721, USA.
Meng X; Department of Microbiology, Immunology, and Molecular Genetics, University of Texas Health Science Center at San Antonio, San Antonio, TX 78229, USA.
Dube P; Department of Microbiology, Immunology, and Molecular Genetics, University of Texas Health Science Center at San Antonio, San Antonio, TX 78229, USA.
Zhang X; Department of Molecular Medicine, Morsani College of Medicine, University of South Florida, Tampa, FL 33612, USA.
Hu Y; Department of Pharmacology and Toxicology, College of Pharmacy, The University of Arizona, Tucson, AZ 85721, USA.
Kitamura N; Department of Pharmacology and Toxicology, College of Pharmacy, The University of Arizona, Tucson, AZ 85721, USA.
Hurst B; Institute for Antiviral Research, Utah State University, Logan, UT 84322, USA.; Department of Animal, Dairy and Veterinary Sciences, Utah State University, Logan, UT 84322, USA.
Tarbet B; Institute for Antiviral Research, Utah State University, Logan, UT 84322, USA.; Department of Animal, Dairy and Veterinary Sciences, Utah State University, Logan, UT 84322, USA.
Marty MT; Department of Chemistry and Biochemistry, The University of Arizona, Tucson, AZ 85721, USA.
Kolocouris A; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, National and Kapodistrian University of Athens, Athens 15771, Greece.
Xiang Y; Department of Microbiology, Immunology, and Molecular Genetics, University of Texas Health Science Center at San Antonio, San Antonio, TX 78229, USA.
Chen Y; Department of Molecular Medicine, Morsani College of Medicine, University of South Florida, Tampa, FL 33612, USA. .
Wang J; Department of Pharmacology and Toxicology, College of Pharmacy, The University of Arizona, Tucson, AZ 85721, USA. .
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Źródło :
Science advances [Sci Adv] 2020 Dec 09; Vol. 6 (50). Date of Electronic Publication: 2020 Dec 09 (Print Publication: 2020).
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms :
Drug Design*
Molecular Dynamics Simulation*
Cathepsin L/*chemistry
Coronavirus 3C Proteases/*chemistry
Protease Inhibitors/*chemistry
Animals ; Caco-2 Cells ; Cathepsin L/antagonists & inhibitors ; Cathepsin L/metabolism ; Cell Line ; Cell Line, Tumor ; Chlorocebus aethiops ; Coronavirus 3C Proteases/antagonists & inhibitors ; Coronavirus 3C Proteases/metabolism ; Crystallography, X-Ray ; Dogs ; Humans ; Kinetics ; Madin Darby Canine Kidney Cells ; Models, Chemical ; Molecular Structure ; Protease Inhibitors/metabolism ; Protease Inhibitors/pharmacology ; Protein Domains ; Vero Cells
Czasopismo naukowe
Tytuł :
Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
Autorzy :
Abrams RPM; National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD 20892.
Yasgar A; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Teramoto T; Department of Microbiology and Immunology, Georgetown University, Washington, DC 20057.
Lee MH; National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD 20892.
Dorjsuren D; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Eastman RT; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Malik N; National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD 20892.
Zakharov AV; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Li W; National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD 20892.
Bachani M; National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD 20892.
Brimacombe K; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Steiner JP; National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD 20892.
Hall MD; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Balasubramanian A; Department of Microbiology and Immunology, Georgetown University, Washington, DC 20057.
Jadhav A; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850.
Padmanabhan R; Department of Microbiology and Immunology, Georgetown University, Washington, DC 20057 .
Simeonov A; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD 20850; .
Nath A; National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD 20892; .
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Źródło :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2020 Dec 08; Vol. 117 (49), pp. 31365-31375. Date of Electronic Publication: 2020 Nov 23.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, N.I.H., Intramural
MeSH Terms :
Drug Evaluation, Preclinical*
High-Throughput Screening Assays*
Antiviral Agents/*analysis
Antiviral Agents/*pharmacology
Protease Inhibitors/*analysis
Protease Inhibitors/*pharmacology
Zika Virus/*drug effects
Animals ; Antiviral Agents/therapeutic use ; Artificial Intelligence ; Chlorocebus aethiops ; Disease Models, Animal ; Immunocompetence ; Inhibitory Concentration 50 ; Methacycline/pharmacology ; Mice, Inbred C57BL ; Protease Inhibitors/therapeutic use ; Quantitative Structure-Activity Relationship ; Small Molecule Libraries ; Vero Cells ; Zika Virus Infection/drug therapy ; Zika Virus Infection/virology
Czasopismo naukowe
Tytuł :
Exploring the Mechanism of Covalent Inhibition: Simulating the Binding Free Energy of α-Ketoamide Inhibitors of the Main Protease of SARS-CoV-2.
Autorzy :
Mondal D; Department of Chemistry, University of Southern California, 3620 McClintock Avenue, Los Angeles, California 90089, United States.
Warshel A; Department of Chemistry, University of Southern California, 3620 McClintock Avenue, Los Angeles, California 90089, United States.
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Źródło :
Biochemistry [Biochemistry] 2020 Dec 08; Vol. 59 (48), pp. 4601-4608. Date of Electronic Publication: 2020 Nov 18.
Typ publikacji :
Journal Article
MeSH Terms :
Amides/*chemistry
Amides/*pharmacology
Peptide Hydrolases/*metabolism
Protease Inhibitors/*chemistry
Protease Inhibitors/*pharmacology
SARS-CoV-2/*enzymology
Amides/metabolism ; Molecular Docking Simulation ; Peptide Hydrolases/chemistry ; Protease Inhibitors/metabolism ; Protein Binding ; Protein Conformation ; SARS-CoV-2/drug effects ; Thermodynamics
Czasopismo naukowe
Tytuł :
An in-silico evaluation of COVID-19 main protease with clinically approved drugs.
Autorzy :
Tachoua W; Nature and Life Sciences Department, Benyoucef Benkhedda University, 16000, Didouche Mourad, Algiers, Algeria. Electronic address: .
Kabrine M; Faculty of Biological Sciences, Cellular and Molecular Biology, University of Science and Technology Houari Boumediene, BP 32, El Alia Bab Ezzouar, 16111, Algiers, Algeria.
Mushtaq M; Dr. Panjwani Center for Molecular Medicine and Drug Research, ICCBS, University of Karachi, Karachi-75210, Pakistan.
Ul-Haq Z; Dr. Panjwani Center for Molecular Medicine and Drug Research, ICCBS, University of Karachi, Karachi-75210, Pakistan.
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2020 Dec; Vol. 101, pp. 107758. Date of Electronic Publication: 2020 Sep 21.
Typ publikacji :
Journal Article
MeSH Terms :
Cysteine Endopeptidases/*chemistry
Protease Inhibitors/*chemistry
Protease Inhibitors/*pharmacology
Viral Nonstructural Proteins/*antagonists & inhibitors
Viral Nonstructural Proteins/*chemistry
Animals ; Anti-Bacterial Agents/chemistry ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacokinetics ; Antiviral Agents/pharmacology ; Binding Sites ; Computer Simulation ; Coronavirus 3C Proteases ; Cysteine Endopeptidases/metabolism ; Databases, Pharmaceutical ; Drug Approval ; Drug Repositioning ; Histamine Antagonists/chemistry ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors/pharmacokinetics ; Viral Nonstructural Proteins/metabolism
Czasopismo naukowe
Tytuł :
Interactions Between Remdesivir, Ribavirin, Favipiravir, Galidesivir, Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID:6LU7) Using Molecular Docking.
Autorzy :
Silva Arouche TD; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Para, C. P. 479, 66075-110, Belem, PA, Brazil.
Reis AF; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Para, C. P. 479, 66075-110, Belem, PA, Brazil.
Martins AY; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Para, C. P. 479, 66075-110, Belem, PA, Brazil.
S Costa JF; Universidade Federal do Para, Campus Abaetetuba, Ramal Manoel de Abreu, S/n . Mutirao, 68440-000, Abaetetuba, Para, Brazil.
Carvalho Junior RN; Pos-Graduate Program in Engineering of Natural Resources of the Amazon, ITEC, Federal University of Para, C. P. 2626, 66.050-540, Belem, PA, Brazil.
J C Neto AM; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Para, C. P. 479, 66075-110, Belem, PA, Brazil.
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Źródło :
Journal of nanoscience and nanotechnology [J Nanosci Nanotechnol] 2020 Dec 01; Vol. 20 (12), pp. 7311-7323.
Typ publikacji :
Journal Article
MeSH Terms :
Antiviral Agents/*chemistry
Antiviral Agents/*pharmacology
Betacoronavirus/*drug effects
Betacoronavirus/*enzymology
Coronavirus Infections/*drug therapy
Coronavirus Infections/*virology
Cysteine Endopeptidases/*chemistry
Pneumonia, Viral/*drug therapy
Pneumonia, Viral/*virology
Protease Inhibitors/*chemistry
Protease Inhibitors/*pharmacology
Viral Nonstructural Proteins/*antagonists & inhibitors
Viral Nonstructural Proteins/*chemistry
Adenine/administration & dosage ; Adenine/analogs & derivatives ; Adenine/chemistry ; Adenine/pharmacology ; Adenosine/analogs & derivatives ; Adenosine Monophosphate/administration & dosage ; Adenosine Monophosphate/analogs & derivatives ; Adenosine Monophosphate/chemistry ; Adenosine Monophosphate/pharmacology ; Alanine/administration & dosage ; Alanine/analogs & derivatives ; Alanine/chemistry ; Alanine/pharmacology ; Amides/administration & dosage ; Amides/chemistry ; Amides/pharmacology ; Antiviral Agents/administration & dosage ; Binding Sites ; COVID-19 ; Chloroquine/administration & dosage ; Chloroquine/chemistry ; Chloroquine/pharmacology ; Coronavirus 3C Proteases ; Drug Interactions ; Humans ; Hydrogen Bonding ; Hydroxychloroquine/administration & dosage ; Hydroxychloroquine/chemistry ; Hydroxychloroquine/pharmacology ; Ligands ; Molecular Docking Simulation ; Nanotechnology ; Pandemics ; Protease Inhibitors/administration & dosage ; Pyrazines/administration & dosage ; Pyrazines/chemistry ; Pyrazines/pharmacology ; Pyrrolidines/administration & dosage ; Pyrrolidines/chemistry ; Pyrrolidines/pharmacology ; Ribavirin/administration & dosage ; Ribavirin/chemistry ; Ribavirin/pharmacology ; SARS-CoV-2 ; Static Electricity
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Design, synthesis, and in vitro evaluation of aza-peptide aldehydes and ketones as novel and selective protease inhibitors.
Autorzy :
Corrigan TS; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA.
Lotti Diaz LM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA.
Border SE; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA.
Ratigan SC; Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, OH, USA.
Kasper KQ; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA.
Sojka D; Institute of Parasitology, Biology Centre of the Czech Academy of Sciences, Ceske Budejovice, Czech Republic.
Fajtova P; Center for Discovery and Innovation in Parasitic Diseases, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.
Caffrey CR; Center for Discovery and Innovation in Parasitic Diseases, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.
Salvesen GS; Sanford Burnham Prebys Medical Discovery Institute, La Jolla, CA, USA.
McElroy CA; Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, OH, USA.
Hadad CM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA.
Doğan Ekici Ö; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA.; Department of Chemistry and Biochemistry, The Ohio State University at Newark, Newark, OH, USA.
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Źródło :
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2020 Dec; Vol. 35 (1), pp. 1387-1402.
Typ publikacji :
Journal Article
MeSH Terms :
Drug Design*
Aldehydes/*pharmacology
Aza Compounds/*pharmacology
Ketones/*pharmacology
Peptides/*pharmacology
Protease Inhibitors/*pharmacology
Aldehydes/chemistry ; Animals ; Aza Compounds/chemistry ; Cattle ; Crystallography, X-Ray ; Cysteine Endopeptidases/metabolism ; Dose-Response Relationship, Drug ; Humans ; Ketones/chemistry ; Models, Molecular ; Molecular Structure ; Peptides/chemistry ; Protease Inhibitors/chemical synthesis ; Protease Inhibitors/chemistry ; Proteasome Endopeptidase Complex/metabolism ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface.
Autorzy :
Liang J; Epigenomic Medicine, Department of Diabetes, Central Clinical School, Monash University, Melbourne, VIC 3004, Australia; School of Science, College of Science, Engineering & Health, RMIT University, VIC 3001, Australia.
Karagiannis C; School of Science, College of Science, Engineering & Health, RMIT University, VIC 3001, Australia; School of Agriculture and Food, Faculty of Veterinary and Agricultural Sciences, University of Melbourne, Parkville, VIC 3052, Australia.
Pitsillou E; Epigenomic Medicine, Department of Diabetes, Central Clinical School, Monash University, Melbourne, VIC 3004, Australia; School of Science, College of Science, Engineering & Health, RMIT University, VIC 3001, Australia.
Darmawan KK; School of Science, College of Science, Engineering & Health, RMIT University, VIC 3001, Australia.
Ng K; School of Agriculture and Food, Faculty of Veterinary and Agricultural Sciences, University of Melbourne, Parkville, VIC 3052, Australia.
Hung A; School of Science, College of Science, Engineering & Health, RMIT University, VIC 3001, Australia.
Karagiannis TC; Epigenomic Medicine, Department of Diabetes, Central Clinical School, Monash University, Melbourne, VIC 3004, Australia; Department of Clinical Pathology, The University of Melbourne, Parkville, VIC 3052, Australia. Electronic address: .
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Źródło :
Computational biology and chemistry [Comput Biol Chem] 2020 Dec; Vol. 89, pp. 107372. Date of Electronic Publication: 2020 Sep 05.
Typ publikacji :
Journal Article
MeSH Terms :
Antiviral Agents/*pharmacology
Coronavirus 3C Proteases/*antagonists & inhibitors
Coronavirus 3C Proteases/*chemistry
Coronavirus Protease Inhibitors/*pharmacology
Protein Multimerization/*drug effects
SARS-CoV-2/*drug effects
SARS-CoV-2/*enzymology
Small Molecule Libraries/*pharmacology
Amides/chemical synthesis ; Amides/chemistry ; Amides/pharmacology ; Antiviral Agents/chemical synthesis ; Antiviral Agents/chemistry ; Azoles/chemical synthesis ; Azoles/chemistry ; Azoles/pharmacology ; Coronavirus 3C Proteases/metabolism ; Coronavirus Protease Inhibitors/chemical synthesis ; Coronavirus Protease Inhibitors/chemistry ; Humans ; Ligands ; Lopinavir/chemical synthesis ; Lopinavir/chemistry ; Lopinavir/pharmacology ; Microbial Sensitivity Tests ; Models, Molecular ; Molecular Structure ; Organoselenium Compounds/chemical synthesis ; Organoselenium Compounds/chemistry ; Organoselenium Compounds/pharmacology ; Ritonavir/chemical synthesis ; Ritonavir/chemistry ; Ritonavir/pharmacology ; SARS-CoV-2/metabolism ; Small Molecule Libraries/chemical synthesis ; Small Molecule Libraries/chemistry
Czasopismo naukowe
Tytuł :
Aspartic peptidase of Phialophora verrucosa as target of HIV peptidase inhibitors: blockage of its enzymatic activity and interference with fungal growth and macrophage interaction.
Autorzy :
Granato MQ; Laboratório de Taxonomia, Bioquímica e Bioprospecção de Fungos (LTBBF), Instituto Oswaldo Cruz (IOC), Fundação Oswaldo Cruz (FIOCRUZ), Rio de Janeiro, Brazil.
Sousa IS; Laboratório de Taxonomia, Bioquímica e Bioprospecção de Fungos (LTBBF), Instituto Oswaldo Cruz (IOC), Fundação Oswaldo Cruz (FIOCRUZ), Rio de Janeiro, Brazil.
Rosa TLSA; Laboratório de Microbiologia Celular, IOC/FIOCRUZ, Rio de Janeiro, Brazil.
Gonçalves DS; Laboratório de Estudos Avançados de Microrganismos Emergentes e Resistentes, Instituto de Microbiologia Paulo de Góes (IMPPG), Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil.; Programa de Pós-Graduação em Bioquímica, Instituto de Química, UFRJ, Rio de Janeiro, Brazil.
Seabra SH; Laboratório de Tecnologia em Cultura de Células, Centro Universitário Estadual da Zona Oeste (UEZO), Rio de Janeiro, Brazil.
Alviano DS; Laboratório de Estrutura de Microrganismos, IMPPG, UFRJ, Rio de Janeiro, Brazil.
Pessolani MCV; Laboratório de Microbiologia Celular, IOC/FIOCRUZ, Rio de Janeiro, Brazil.
Santos ALS; Laboratório de Estudos Avançados de Microrganismos Emergentes e Resistentes, Instituto de Microbiologia Paulo de Góes (IMPPG), Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil.; Programa de Pós-Graduação em Bioquímica, Instituto de Química, UFRJ, Rio de Janeiro, Brazil.
Kneipp LF; Laboratório de Taxonomia, Bioquímica e Bioprospecção de Fungos (LTBBF), Instituto Oswaldo Cruz (IOC), Fundação Oswaldo Cruz (FIOCRUZ), Rio de Janeiro, Brazil.
Pokaż więcej
Źródło :
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2020 Dec; Vol. 35 (1), pp. 629-638.
Typ publikacji :
Journal Article
MeSH Terms :
Antifungal Agents/*pharmacology
Aspartic Acid Proteases/*antagonists & inhibitors
HIV Protease Inhibitors/*pharmacology
Macrophages/*drug effects
Phialophora/*drug effects
Antifungal Agents/chemical synthesis ; Antifungal Agents/chemistry ; Aspartic Acid Proteases/metabolism ; Carbamates/chemical synthesis ; Carbamates/chemistry ; Carbamates/pharmacology ; Dose-Response Relationship, Drug ; Furans ; HIV Protease Inhibitors/chemical synthesis ; HIV Protease Inhibitors/chemistry ; Humans ; Lopinavir/chemical synthesis ; Lopinavir/chemistry ; Lopinavir/pharmacology ; Macrophages/metabolism ; Microbial Sensitivity Tests ; Molecular Structure ; Phialophora/enzymology ; Phialophora/growth & development ; Ritonavir/chemical synthesis ; Ritonavir/chemistry ; Ritonavir/pharmacology ; Structure-Activity Relationship ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry ; Sulfonamides/pharmacology
Czasopismo naukowe

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