Development, validation and analysis of a human profurin 3D model using comparative modeling and molecular dynamics simulations

The emergence of new viruses can lead to the outbreak of pandemics as occurred at the end of 2019 with the coronavirus disease (or COVID-19). The fastest way to effectively control viral infections is to develop broad-spectrum antivirals that can fight at least an entire class of viruses. Profurin,...

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Veröffentlicht in:Journal of biomolecular structure & dynamics Jg. 42; H. 10; S. 5428 - 5446
Hauptverfasser: Ferrari, Brenda de Souza, Lima, Camilo Henrique da Silva, Albuquerque, Magaly Girão
Format: Journal Article
Sprache:Englisch
Veröffentlicht: England Taylor & Francis 02.07.2024
Schlagworte:
Antiviral Agents - chemistry
Antiviral Agents - pharmacology
broad spectrum antivirals
comparative modeling
COVID-19 - virology
force fields
Furin - chemistry
Furin - metabolism
Humans
Molecular Docking Simulation
molecular dynamics
Molecular Dynamics Simulation
Profurin
Protein Binding
Protein Conformation
SARS-CoV-2 - drug effects
viral infections
Profurin
viral infections
broad spectrum antivirals
comparative modeling
molecular dynamics
force fields
ISSN:0739-1102, 1538-0254, 1538-0254
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Zusammenfassung:The emergence of new viruses can lead to the outbreak of pandemics as occurred at the end of 2019 with the coronavirus disease (or COVID-19). The fastest way to effectively control viral infections is to develop broad-spectrum antivirals that can fight at least an entire class of viruses. Profurin, the furin precursor propeptide, is responsible for the autoactivation step which is crucial for the maturation of several viral substrates. This role makes the study of furin and profurin interactions interesting for the development of new potential broad-spectrum antivirals for the treatment against several human viral diseases. Since there is no 3D model of profurin published in the literature or deposited in a database, this work reports the development, validation and analysis of a profurin 3D model using comparative modeling and molecular dynamics. The model is available in ModelArchive at https://www.modelarchive.org/doi/10.5452/ma-ct8l7 . The usage of this model will make possible further studies of molecular docking and MD simulations of the profurin-furin system, in the design of new potential broad-spectrum antivirals for the treatment against several human viral diseases. Communicated by Ramaswamy H. Sarma
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ISSN:0739-1102
1538-0254
1538-0254
DOI:10.1080/07391102.2023.2231546