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Wyszukujesz frazę ""Molecular Dynamics Simulation"" wg kryterium: Temat


Tytuł:
Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches.
Autorzy:
Islam MR; Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh, 1207.
Islam Sovon MS; Department of Pharmacy, Faculty of Pharmacy, University of Dhaka, Dhaka, 1000, Bangladesh.
Amena U; Department of Pharmacy, Faculty of Life & Earth Sciences, Jagannath University, Dhaka, Bangladesh.
Rahman M; Department of Pharmaceutical Sciences, North South University, Dhaka, 1219, Bangladesh.
Hosen ME; Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6205, Bangladesh.
Kumer A; Department of Chemistry, College of Arts and Sciences, International University of Business Agriculture and Technology (IUBAT), Dhaka, 1216, Bangladesh.; Center for Global Health Research, Saveetha Institute of Medical and Technical Sciences in Saveetha Medical College and Hospital, Chennai, India.
Bourhia M; Laboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr University, 80060, Agadir, Morocco. .
Bin Jardan YA; Department of Pharmaceutics, College of Pharmacy, King Saud University, P.O. Box 11451, Riyadh, Saudi Arabia.
Ibenmoussa S; Laboratory of Therapeutic and Organic Chemistry, Faculty of Pharmacy, University of Montpellier, 34000, Montpellier, France.
Wondmie GF; Department of Biology, Bahir Dar University, P.O. Box 79, Bahir Dar, Ethiopia. .
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Źródło:
Scientific reports [Sci Rep] 2024 Apr 29; Vol. 14 (1), pp. 9828. Date of Electronic Publication: 2024 Apr 29.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Limonene*/chemistry
Limonene*/pharmacology
Herpesvirus 1, Human*/drug effects
Molecular Docking Simulation*
Capsid Proteins*/metabolism
Capsid Proteins*/chemistry
Drug Design*
Antiviral Agents*/pharmacology
Antiviral Agents*/chemistry
Molecular Dynamics Simulation*
Ligands ; Humans ; Computer Simulation ; Protein Binding
Czasopismo naukowe
Tytuł:
Isolation, Characterization, Genome Annotation, and Evaluation of Hyaluronidase Inhibitory Activity in Secondary Metabolites of Brevibacillus sp. JNUCC 41: A Comprehensive Analysis through Molecular Docking and Molecular Dynamics Simulation.
Autorzy:
Xu Y; Department of Beauty and Cosmetology, Jeju Inside Agency and Cosmetic Science Center, Jeju National University, Jeju 63243, Republic of Korea.
Liang X; Department of Beauty and Cosmetology, Jeju Inside Agency and Cosmetic Science Center, Jeju National University, Jeju 63243, Republic of Korea.
Hyun CG; Department of Beauty and Cosmetology, Jeju Inside Agency and Cosmetic Science Center, Jeju National University, Jeju 63243, Republic of Korea.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 Apr 23; Vol. 25 (9). Date of Electronic Publication: 2024 Apr 23.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Docking Simulation*
Hyaluronoglucosaminidase*/antagonists & inhibitors
Hyaluronoglucosaminidase*/metabolism
Molecular Dynamics Simulation*
Brevibacillus*/metabolism
Enzyme Inhibitors/pharmacology ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/metabolism ; Hydrogen Bonding ; Genome, Bacterial
Czasopismo naukowe
Tytuł:
Identifying the Multitarget Pharmacological Mechanism of Action of Genistein on Lung Cancer by Integrating Network Pharmacology and Molecular Dynamic Simulation.
Autorzy:
Das R; Department of Physiology, College of Medicine,, Dongguk University Wise, Gyeongju 38066, Republic of Korea.
Woo J; Department of Physiology, College of Medicine,, Dongguk University Wise, Gyeongju 38066, Republic of Korea.; Channelopathy Research Center (CRC), College of Medicine, Dongguk University Wise, 32 Dongguk-ro, Ilsan Dong-gu, Goyang 10326, Republic of Korea.; Medical Cannabis Research Center, College of Medicine, Dongguk University Wise, 32 Dongguk-ro, Ilsan Dong-gu, Goyang 10326, Republic of Korea.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Apr 23; Vol. 29 (9). Date of Electronic Publication: 2024 Apr 23.
Typ publikacji:
Journal Article
MeSH Terms:
Genistein*/pharmacology
Genistein*/chemistry
Lung Neoplasms*/drug therapy
Lung Neoplasms*/metabolism
Lung Neoplasms*/pathology
Molecular Dynamics Simulation*
Network Pharmacology*
Humans ; Molecular Docking Simulation ; Carcinoma, Non-Small-Cell Lung/drug therapy ; Carcinoma, Non-Small-Cell Lung/metabolism ; Carcinoma, Non-Small-Cell Lung/pathology ; Proto-Oncogene Proteins c-akt/metabolism ; Gene Expression Regulation, Neoplastic/drug effects
Czasopismo naukowe
Tytuł:
Molecular dynamics simulations suggest the potential toxicity of fluorinated graphene to HP35 protein via unfolding the α-helix structure.
Autorzy:
Zou F; Department of Gastrointestinal and Hepatobiliary Surgery, Shenzhen Longhua District Central Hospital, No. 187, Guanlan Road, Longhua District, Shenzhen, 518110, Guangdong Province, China.
Gu Z; College of Physical Science and Technology, Yangzhou University, Jiangsu, 225009, China.
Perez-Aguilar JM; School of Chemical Sciences, Meritorious Autonomous University of Puebla (BUAP), 72570, University City, Puebla, Mexico.
Luo Y; Department of Gastrointestinal and Hepatobiliary Surgery, Shenzhen Longhua District Central Hospital, No. 187, Guanlan Road, Longhua District, Shenzhen, 518110, Guangdong Province, China. .
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Źródło:
Scientific reports [Sci Rep] 2024 Apr 22; Vol. 14 (1), pp. 9168. Date of Electronic Publication: 2024 Apr 22.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Graphite*/chemistry
Graphite*/toxicity
Molecular Dynamics Simulation*
Protein Conformation, alpha-Helical*
Hydrogen Bonding*
Peptide Fragments*
Neurofilament Proteins*
Hydrophobic and Hydrophilic Interactions ; Protein Unfolding/drug effects ; Halogenation ; Adsorption ; Nanostructures/chemistry ; Nanostructures/toxicity
Czasopismo naukowe
Tytuł:
Evaluation of Urtica dioica Phytochemicals against Therapeutic Targets of Allergic Rhinitis Using Computational Studies.
Autorzy:
Culhuac EB; Laboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica, Escuela Superior de Medicina, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.; Facultad de Ciencias, Universidad Autónoma del Estado de México, Toluca 50000, Mexico.
Bello M; Laboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica, Escuela Superior de Medicina, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2024 Apr 12; Vol. 29 (8). Date of Electronic Publication: 2024 Apr 12.
Typ publikacji:
Journal Article
MeSH Terms:
Phytochemicals*/chemistry
Phytochemicals*/pharmacology
Phytochemicals*/therapeutic use
Molecular Docking Simulation*
Rhinitis, Allergic*/drug therapy
Molecular Dynamics Simulation*
Urtica dioica*/chemistry
Humans ; Plant Extracts/chemistry ; Plant Extracts/pharmacology
Czasopismo naukowe
Tytuł:
Molecular Dynamics Simulations of Claudin-10a and -10b Ion Channels: With Similar Architecture, Different Pore Linings Determine the Opposite Charge Selectivity.
Autorzy:
Nagarajan SK; Clinical Physiology/Nutritional Medicine, Department of Gastroenterology, Rheumatology and Infectious Diseases, Charité-Universitätsmedizin Berlin, Corporate Member of Freie Universität Berlin and Humboldt-Universität zu Berlin, 12203 Berlin, Germany.
Piontek J; Clinical Physiology/Nutritional Medicine, Department of Gastroenterology, Rheumatology and Infectious Diseases, Charité-Universitätsmedizin Berlin, Corporate Member of Freie Universität Berlin and Humboldt-Universität zu Berlin, 12203 Berlin, Germany.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 Mar 09; Vol. 25 (6). Date of Electronic Publication: 2024 Mar 09.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Claudins*/metabolism
Ion Channels ; Tight Junctions/metabolism ; Anions/analysis
Czasopismo naukowe
Tytuł:
Assessing nanobody interaction with SARS-CoV-2 Nsp9.
Autorzy:
Esposito G; Division of Science, New York University Abu Dhabi, Abu Dhabi, UAE.; Istituto Nazionale Biostrutture e Biosistemi, Roma, Italy.
Hunashal Y; Division of Science, New York University Abu Dhabi, Abu Dhabi, UAE.
Percipalle M; Division of Science, New York University Abu Dhabi, Abu Dhabi, UAE.
Fogolari F; Istituto Nazionale Biostrutture e Biosistemi, Roma, Italy.; Dipartimento di Scienze Matematiche, Informatiche e Fisiche, Università di Udine, Udine, Italy.
Venit T; Division of Science, New York University Abu Dhabi, Abu Dhabi, UAE.
Leonchiks A; ASLA Biotech AB, Riga, Latvia.
Gunsalus KC; Department of Biology and Center Genomics System Biology, NYU, New York, New York, United States of America.; Center Genomics System Biology, New York University Abu Dhabi, Abu Dhabi, UAE.
Piano F; Department of Biology and Center Genomics System Biology, NYU, New York, New York, United States of America.; Center Genomics System Biology, New York University Abu Dhabi, Abu Dhabi, UAE.
Percipalle P; Division of Science, New York University Abu Dhabi, Abu Dhabi, UAE.; Center Genomics System Biology, New York University Abu Dhabi, Abu Dhabi, UAE.
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Źródło:
PloS one [PLoS One] 2024 May 17; Vol. 19 (5), pp. e0303839. Date of Electronic Publication: 2024 May 17 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Viral Nonstructural Proteins*/immunology
Viral Nonstructural Proteins*/chemistry
Viral Nonstructural Proteins*/metabolism
Single-Domain Antibodies*/chemistry
Single-Domain Antibodies*/immunology
Single-Domain Antibodies*/metabolism
SARS-CoV-2*/immunology
Molecular Dynamics Simulation*
Epitopes*/immunology
Epitopes*/chemistry
Humans ; Magnetic Resonance Spectroscopy ; Protein Binding ; Protein Multimerization ; COVID-19/immunology ; COVID-19/virology ; RNA-Binding Proteins
Czasopismo naukowe
Tytuł:
In-silico formulation of a next-generation polyvalent vaccine against multiple strains of monkeypox virus and other related poxviruses.
Autorzy:
Moin AT; Faculty of Biological Sciences, Department of Genetic Engineering and Biotechnology, Laboratory of Clinical Genetics, Genomics and Enzyme Research (LCGGER), University of Chittagong, Chattogram, Bangladesh.
Rani NA; Faculty of Biotechnology and Genetic Engineering, Sylhet Agricultural University, Sylhet, Bangladesh.
Patil RB; Department of Pharmaceutical Chemistry, Sinhgad Technical Education Society's, Sinhgad College of Pharmacy, Maharashtra, India.
Robin TB; Faculty of Biotechnology and Genetic Engineering, Sylhet Agricultural University, Sylhet, Bangladesh.
Ullah MA; Faculty of Biological Sciences, Department of Biotechnology and Genetic Engineering, Jahangirnagar University, Savar, Dhaka, Bangladesh.
Rahim Z; Department of Zoology, Jahangirnagar University, Dhaka, Bangladesh.
Rahman MF; Department of Pharmacy, Dhaka International University, Dhaka, Bangladesh.
Zubair T; Notre Dame College, Dhaka, Bangladesh.
Hossain M; Faculty of Biological Sciences, Department of Genetic Engineering and Biotechnology, Laboratory of Clinical Genetics, Genomics and Enzyme Research (LCGGER), University of Chittagong, Chattogram, Bangladesh.
Mollah AKMM; Department of Biological Sciences, Asian University for Women (AUW), Chattogram, Bangladesh.
Absar N; Faculty of Basic Medical and Pharmaceutical Sciences, Department of Biochemistry and Biotechnology, University of Science & Technology Chittagong, Khulshi, Chittagong, Bangladesh.
Hossain M; Department of Mathematics and Natural Sciences, Microbiology Program, School of Data and Sciences, BRAC University, Dhaka, Bangladesh.
Manchur MA; Faculty of Biological Sciences, Department of Microbiology, University of Chittagong, Chattogram, Bangladesh.
Islam NN; Faculty of Biological Sciences, Department of Genetic Engineering and Biotechnology, Laboratory of Clinical Genetics, Genomics and Enzyme Research (LCGGER), University of Chittagong, Chattogram, Bangladesh.
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Źródło:
PloS one [PLoS One] 2024 May 17; Vol. 19 (5), pp. e0300778. Date of Electronic Publication: 2024 May 17 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Monkeypox virus*/immunology
Molecular Dynamics Simulation*
Humans ; Epitopes, T-Lymphocyte/immunology ; Epitopes, T-Lymphocyte/chemistry ; Epitopes, B-Lymphocyte/immunology ; Epitopes, B-Lymphocyte/chemistry ; Computer Simulation ; Poxviridae/immunology ; Viral Vaccines/immunology ; Epitope Mapping ; Mpox (monkeypox)/prevention & control ; Mpox (monkeypox)/immunology ; Animals ; Toll-Like Receptor 8/immunology
Czasopismo naukowe
Tytuł:
The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation.
Autorzy:
Ropii B; School of Electrical Engineering and Informatics, Bandung Institute of Technology, Bandung, West Java, Indonesia.
Bethasari M; Department of Pharmacy, Universitas Muhammadiyah Bandung, Bandung, West Java, Indonesia.
Anshori I; School of Electrical Engineering and Informatics, Bandung Institute of Technology, Bandung, West Java, Indonesia.; Center for Health and Sports Technology, Bandung Institute of Technology, Bandung, West Java, Indonesia.
Koesoema AP; School of Electrical Engineering and Informatics, Bandung Institute of Technology, Bandung, West Java, Indonesia.
Shalannanda W; School of Electrical Engineering and Informatics, Bandung Institute of Technology, Bandung, West Java, Indonesia.
Satriawan A; School of Electrical Engineering and Informatics, Bandung Institute of Technology, Bandung, West Java, Indonesia.
Setianingsih C; Department of Computer Engineering, School of Electrical Engineering, Telkom University, Bandung Regency, West Java, Indonesia.
Akbar MR; Department of Cardiology and Vascular Medicine, Faculty of Medicine, Universitas Padjadjaran and Dr. Hasan Sadikin General Hospital, Bandung, Indonesia.
Aditama R; Biochemistry and Biomolecular Engineering Research Division, Faculty of Mathematics and Natural Sciences, Bandung Institute of Technology, Bandung, West Java, Indonesia.
Fahmi F; Department of Electrical Engineering, Faculty of Engineering, Universitas Sumatera Utara, Medan, North Sumatera, Indonesia.
Sutanto E; Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Kampus C Unair Mulyorejo, Surabaya, East Java, Indonesia.
Yazid M; Biomedical Engineering Department, Institut Teknologi Sepuluh Nopember, Surabaya, East Java, Indonesia.
Aziz M; Institute of Industrial Science, The University of Tokyo, Tokyo, Japan.
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Źródło:
PloS one [PLoS One] 2024 May 15; Vol. 19 (5), pp. e0302475. Date of Electronic Publication: 2024 May 15 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Aptamers, Nucleotide*/chemistry
Aptamers, Nucleotide*/metabolism
Troponin I*/metabolism
Troponin I*/chemistry
Molecular Dynamics Simulation*
Molecular Docking Simulation*
DNA, Single-Stranded*/chemistry
DNA, Single-Stranded*/metabolism
Humans ; Hydrogen Bonding ; Protein Binding ; Thermodynamics
Czasopismo naukowe
Tytuł:
Computational investigation of cis-1,4-polyisoprene binding to the latex-clearing protein LcpK30.
Autorzy:
Abu Hassan A; Faculty of Engineering, University of Nottingham, Nottingham, United Kingdom.
Hanževački M; Faculty of Engineering, University of Nottingham, Nottingham, United Kingdom.
Pordea A; Faculty of Engineering, University of Nottingham, Nottingham, United Kingdom.
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Źródło:
PloS one [PLoS One] 2024 May 15; Vol. 19 (5), pp. e0302398. Date of Electronic Publication: 2024 May 15 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Hemiterpenes*/metabolism
Hemiterpenes*/chemistry
Latex*/chemistry
Latex*/metabolism
Molecular Dynamics Simulation*
Protein Binding*
Molecular Docking Simulation ; Plant Proteins/metabolism ; Plant Proteins/chemistry ; Catalytic Domain ; Hydrophobic and Hydrophilic Interactions ; Binding Sites ; Butadienes/chemistry ; Butadienes/metabolism
Czasopismo naukowe
Tytuł:
AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein.
Autorzy:
Guo HB; Material and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, Mason, OH, United States of America.; UES Inc., Dayton, OH, United States of America.
Huntington B; Material and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, Mason, OH, United States of America.; Miami University, Oxford, OH, United States of America.
Perminov A; Material and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, Mason, OH, United States of America.; Miami University, Oxford, OH, United States of America.
Smith K; United States Air Force Academy, Colorado Springs, CO, United States of America.
Hastings N; United States Air Force Academy, Colorado Springs, CO, United States of America.
Dennis P; Material and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, Mason, OH, United States of America.
Kelley-Loughnane N; Material and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, Mason, OH, United States of America.
Berry R; Material and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, Mason, OH, United States of America.
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Źródło:
PloS one [PLoS One] 2024 May 13; Vol. 19 (5), pp. e0301866. Date of Electronic Publication: 2024 May 13 (Print Publication: 2024).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Molecular Dynamics Simulation*
Intrinsically Disordered Proteins*/chemistry
Intrinsically Disordered Proteins*/metabolism
Protein Conformation ; Protein Folding ; Protein Multimerization
Czasopismo naukowe
Tytuł:
Quantum mechanics insights into melatonin and analogs binding to melatonin MT 1 and MT 2 receptors.
Autorzy:
de Lima Menezes G; Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande no Norte, Natal, RN, 59072-970, Brazil.; Bioinformatics Multidisciplinary Environment, Programa de Pós Graduação em Bioinformática, Universidade Federal do Rio Grande do Norte, Natal, RN, 59078-400, Brazil.
Sales Bezerra K; Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande no Norte, Natal, RN, 59072-970, Brazil.; Applied Physics Department, University of Campinas, Campinas, São Paulo, 13083-859, Brazil.
Nobre Oliveira JI; Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande no Norte, Natal, RN, 59072-970, Brazil.
Fontenele Araújo J; Departamento de Fisiologia e Comportamento, Universidade Federal do Rio Grande no Norte, Natal, RN, 59072-970, Brazil.
Soares Galvão D; Applied Physics Department, University of Campinas, Campinas, São Paulo, 13083-859, Brazil.
Alves da Silva R; Unidade Especial de Ciências Exatas, Universidade Federal de Jataí, Jataí, GO, 75801-615, Brazil.
Vogel Saivish M; Laboratório de Pesquisas em Virologia, Departamento de Doenças Dermatológicas, Infecciosas e Parasitárias, Faculdade de Medicina de São José Do Rio Preto, São José Do Rio, Preto, SP, 15090-000, Brazil.; Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Brazilian Biosciences National Laboratory, Campinas, SP, 13083-100, Brazil.
Laino Fulco U; Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande no Norte, Natal, RN, 59072-970, Brazil. .; Bioinformatics Multidisciplinary Environment, Programa de Pós Graduação em Bioinformática, Universidade Federal do Rio Grande do Norte, Natal, RN, 59078-400, Brazil. .
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Źródło:
Scientific reports [Sci Rep] 2024 May 13; Vol. 14 (1), pp. 10922. Date of Electronic Publication: 2024 May 13.
Typ publikacji:
Journal Article
MeSH Terms:
Melatonin*/metabolism
Melatonin*/chemistry
Receptor, Melatonin, MT2*/metabolism
Receptor, Melatonin, MT2*/chemistry
Receptor, Melatonin, MT1*/metabolism
Receptor, Melatonin, MT1*/chemistry
Molecular Dynamics Simulation*
Protein Binding*
Molecular Docking Simulation*
Humans ; Ligands ; Quantum Theory ; Binding Sites ; Indenes/chemistry ; Indenes/metabolism
Czasopismo naukowe
Tytuł:
Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations.
Autorzy:
Christensen NJ; Department of Chemistry, University of Copenhagen, Frederiksberg, Denmark.
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Źródło:
PloS one [PLoS One] 2024 May 08; Vol. 19 (5), pp. e0293786. Date of Electronic Publication: 2024 May 08 (Print Publication: 2024).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Molecular Dynamics Simulation*
Zein*/chemistry
Protein Conformation ; Zea mays/chemistry ; Zea mays/metabolism ; Amino Acid Sequence ; Water/chemistry
Czasopismo naukowe
Tytuł:
Dishevelled2 activates WGEF via its interaction with a unique internal peptide motif of the GEF.
Autorzy:
Omble A; Division of Biochemical Sciences, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India.
Mahajan S; Division of Biochemical Sciences, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India.
Bhoite A; Division of Biochemical Sciences, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India.
Kulkarni K; Division of Biochemical Sciences, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India. .; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India. .
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Źródło:
Communications biology [Commun Biol] 2024 May 07; Vol. 7 (1), pp. 543. Date of Electronic Publication: 2024 May 07.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Dishevelled Proteins*/metabolism
Dishevelled Proteins*/chemistry
Dishevelled Proteins*/genetics
Guanine Nucleotide Exchange Factors*/metabolism
Guanine Nucleotide Exchange Factors*/chemistry
Guanine Nucleotide Exchange Factors*/genetics
Molecular Dynamics Simulation*
Protein Binding*
Humans ; PDZ Domains ; Amino Acid Motifs ; Wnt Signaling Pathway ; Peptides/metabolism ; Peptides/chemistry ; Binding Sites ; Microfilament Proteins ; Intracellular Signaling Peptides and Proteins
Czasopismo naukowe
Tytuł:
Structural investigation of Trypanosoma cruzi Akt-like kinase as drug target against Chagas disease.
Autorzy:
Stadler KA; Institute of Chemistry/Organic and Bioorganic Chemistry, University of Graz, Graz, Austria.
Ortiz-Joya LJ; Institute of Chemistry/Organic and Bioorganic Chemistry, University of Graz, Graz, Austria.; Programa de Estudio y Control de Enfermedades Tropicales (PECET), Facultad de Medicina, Universidad de Antioquia, Medellín, Colombia.; Department of Biochemistry, McGill University, Montreal, Canada.
Singh Sahrawat A; Institute of Molecular Biosciences, University of Graz, Graz, Austria.; Innophore GmbH, Graz, Austria.
Buhlheller C; Institute of Molecular Biosciences, University of Graz, Graz, Austria.
Gruber K; Institute of Molecular Biosciences, University of Graz, Graz, Austria.; Innophore GmbH, Graz, Austria.; Field of Excellence BioHealth, University of Graz, Graz, Austria.; BioTechMed-Graz, Graz, Austria.
Pavkov-Keller T; Institute of Molecular Biosciences, University of Graz, Graz, Austria.; Field of Excellence BioHealth, University of Graz, Graz, Austria.; BioTechMed-Graz, Graz, Austria.
O'Hagan TB; Department of Biochemistry, McGill University, Montreal, Canada.
Guarné A; Department of Biochemistry, McGill University, Montreal, Canada.
Pulido S; Programa de Estudio y Control de Enfermedades Tropicales (PECET), Facultad de Medicina, Universidad de Antioquia, Medellín, Colombia.; LifeFactors ZF SAS, Rionegro, Colombia.
Marín-Villa M; Programa de Estudio y Control de Enfermedades Tropicales (PECET), Facultad de Medicina, Universidad de Antioquia, Medellín, Colombia.
Zangger K; Institute of Chemistry/Organic and Bioorganic Chemistry, University of Graz, Graz, Austria. .; Field of Excellence BioHealth, University of Graz, Graz, Austria. .; BioTechMed-Graz, Graz, Austria. .
Gubensäk N; Institute of Molecular Biosciences, University of Graz, Graz, Austria. .
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Źródło:
Scientific reports [Sci Rep] 2024 May 02; Vol. 14 (1), pp. 10039. Date of Electronic Publication: 2024 May 02.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Trypanosoma cruzi*/enzymology
Trypanosoma cruzi*/drug effects
Chagas Disease*/drug therapy
Chagas Disease*/parasitology
Molecular Dynamics Simulation*
Molecular Docking Simulation*
Humans ; Proto-Oncogene Proteins c-akt/metabolism ; Protozoan Proteins/metabolism ; Protozoan Proteins/chemistry ; Protozoan Proteins/antagonists & inhibitors ; Protein Kinase Inhibitors/pharmacology ; Protein Kinase Inhibitors/chemistry ; Protein Binding
Czasopismo naukowe
Tytuł:
Exploring Binding Pockets in the Conformational States of the SARS-CoV-2 Spike Trimers for the Screening of Allosteric Inhibitors Using Molecular Simulations and Ensemble-Based Ligand Docking.
Autorzy:
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.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 May 01; Vol. 25 (9). Date of Electronic Publication: 2024 May 01.
Typ publikacji:
Journal Article
MeSH Terms:
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
Czasopismo naukowe
Tytuł:
Identifying Phosphodiesterase-5 Inhibitors with Drug Repurposing Approach: Implications in Vasodysfunctional Disorders.
Autorzy:
Khan MS; Department of Biochemistry, College of Science, King Saud University, KSA.
Mohammad HA; Department of Biochemistry, College of Science, King Saud University, KSA.
Shahwan M; Center for Medical and Bio-Allied Health Sciences Research, Ajman University (UAE).
Yadav DK; Gachon Institute of Pharmaceutical Science and Department of Pharmacy, College of Pharmacy, Gachon University, Incheon (Republic of, Korea.
Anwar S; Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi, 110025, India.
Shamsi A; Center for Medical and Bio-Allied Health Sciences Research, Ajman University (UAE).
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Źródło:
ChemistryOpen [ChemistryOpen] 2024 May; Vol. 13 (5), pp. e202300196. Date of Electronic Publication: 2023 Dec 07.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Repositioning*
Phosphodiesterase 5 Inhibitors*/chemistry
Phosphodiesterase 5 Inhibitors*/pharmacology
Molecular Dynamics Simulation*
Cyclic Nucleotide Phosphodiesterases, Type 5*/metabolism
Cyclic Nucleotide Phosphodiesterases, Type 5*/chemistry
Spironolactone*/chemistry
Spironolactone*/metabolism
Humans ; Dutasteride/chemistry ; Dutasteride/metabolism ; Principal Component Analysis ; Molecular Docking Simulation ; Protein Binding
Czasopismo naukowe
Tytuł:
Exploring Antiviral Drugs on Monolayer Black Phosphorene: Atomistic Theory and Explainable Machine Learning-Assisted Platform.
Autorzy:
Laref S; Computational Bioscience Research Center (CBRC), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Harrou F; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Sun Y; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Gao X; Computational Bioscience Research Center (CBRC), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Gojobori T; Computational Bioscience Research Center (CBRC), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 Apr 30; Vol. 25 (9). Date of Electronic Publication: 2024 Apr 30.
Typ publikacji:
Journal Article
MeSH Terms:
Machine Learning*
Antiviral Agents*/chemistry
Antiviral Agents*/pharmacology
Molecular Dynamics Simulation*
Density Functional Theory ; Thermodynamics ; Isoindoles/chemistry ; Organoselenium Compounds/chemistry ; Organoselenium Compounds/pharmacology ; Azoles/chemistry ; Azoles/pharmacology
Czasopismo naukowe
Tytuł:
The Development of CDC25A-Derived Phosphoseryl Peptides That Bind 14-3-3ε with High Affinities.
Autorzy:
Kamayirese S; Department of Biomedical Sciences, Creighton University, Omaha, NE 68178, USA.
Maity S; Department of Biomedical Sciences, Creighton University, Omaha, NE 68178, USA.
Hansen LA; Department of Biomedical Sciences, Creighton University, Omaha, NE 68178, USA.
Lovas S; Department of Biomedical Sciences, Creighton University, Omaha, NE 68178, USA.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2024 Apr 30; Vol. 25 (9). Date of Electronic Publication: 2024 Apr 30.
Typ publikacji:
Journal Article
MeSH Terms:
cdc25 Phosphatases*/metabolism
cdc25 Phosphatases*/chemistry
cdc25 Phosphatases*/antagonists & inhibitors
14-3-3 Proteins*/metabolism
14-3-3 Proteins*/chemistry
Protein Binding*
Molecular Dynamics Simulation*
Humans ; Peptides/chemistry ; Peptides/metabolism ; Amino Acid Sequence
Czasopismo naukowe
Tytuł:
Cheminformatics approach to identify andrographolide derivatives as dual inhibitors of methyltransferases (nsp14 and nsp16) of SARS-CoV-2.
Autorzy:
Thomas J; Centre for Nanobiotechnology (CNBT), Vellore Institute of Technology, Vellore, Tamil Nadu, 632014, India.
Ghosh A; NanoBio Research Lab, School of Nano Science and Technology, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, 721301, India.
Ranjan S; NanoBio Research Lab, School of Nano Science and Technology, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, 721301, India.
Satija J; Centre for Nanobiotechnology (CNBT), Vellore Institute of Technology, Vellore, Tamil Nadu, 632014, India. .
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Źródło:
Scientific reports [Sci Rep] 2024 Apr 29; Vol. 14 (1), pp. 9801. Date of Electronic Publication: 2024 Apr 29.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Diterpenes*/pharmacology
Diterpenes*/chemistry
SARS-CoV-2*/drug effects
SARS-CoV-2*/enzymology
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Methyltransferases*/antagonists & inhibitors
Methyltransferases*/chemistry
Methyltransferases*/metabolism
Antiviral Agents*/pharmacology
Antiviral Agents*/chemistry
Viral Nonstructural Proteins*/antagonists & inhibitors
Viral Nonstructural Proteins*/chemistry
Viral Nonstructural Proteins*/metabolism
Humans ; Cheminformatics/methods ; COVID-19/virology ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; COVID-19 Drug Treatment
Czasopismo naukowe

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