Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis

Context Heparin, one of the drugs reused in studies with antiviral activity, was chosen to investigate a possible blockade of the SARS-CoV-2 spike protein for viral entry through computational simulations and experimental analysis. Heparin was associated to graphene oxide to increase in the binding...

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Veröffentlicht in:	Journal of molecular modeling 2023-08, Vol.29 (8), p.235-235, Article 235
Hauptverfasser:	dos Santos, André Flores, Martins, Mirkos Ortiz, Lameira, Jerônimo, de Oliveira Araújo, Jéssica, Frizzo, Marcela Sagrilo, Davidson, Carolina Bordin, de Souza, Diulie Valente, Machado, Alencar Kolinski, Mortari, Sérgio Roberto, Druzian, Daniel Moro, Tonel, Mariana Zancan, da Silva, Ivana Zanella, Fagan, Solange Binotto
Format:	Artikel
Sprache:	eng
Schlagworte:	absorption Affinity Antiviral Agents - pharmacology antiviral properties Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry computer software Contact angle COVID-19 energy First principles Graphene graphene oxide Heparin Heparin - metabolism Humans hydrophilicity IX Symposium on Electronic Structure and Molecular Dynamics – IX SeedMol Molecular docking Molecular Docking Simulation Molecular Medicine Nanomaterials Original Paper Proteins SARS-CoV-2 - metabolism Severe acute respiratory syndrome coronavirus 2 Simulation Software Spike Glycoprotein, Coronavirus - metabolism Surface properties Synthesis Theoretical and Computational Chemistry X-ray diffraction
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