Detalhes bibliográficos
| Ano de defesa: |
2024 |
| Autor(a) principal: |
Santos, André Flores dos |
| Orientador(a): |
Fagan, Solange Binotto |
| Banca de defesa: |
Severino, Patrícia,
Moraes, Elizane Efigênia de,
Santos, Claudia Lange dos,
Mortari, Sérgio Roberto |
| Tipo de documento: |
Tese
|
| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Universidade Franciscana
|
| Programa de Pós-Graduação: |
Programa de Pós-Graduação em Nanociências
|
| Departamento: |
Biociências e Nanomateriais
|
| País: |
Brasil
|
| Palavras-chave em Português: |
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| Palavras-chave em Inglês: |
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| Área do conhecimento CNPq: |
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| Link de acesso: |
http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/1317
|
Resumo: |
In March 2020, the World Health Organization declared a pandemic state due to COVID-19, representing a major public health challenge. The urgent need for new therapeutic approaches led to the exploration of existing drugs and new combinations, including the use of nanostructures to enhance the effectiveness of antiviral treatments. This study investigates drugs used against the SARS-CoV-2 virus and explores the association of a nanostructure with a high-performance drug. To achieve this, computational simulations including ab initio calculations, molecular docking, and molecular dynamics were conducted to assess their effectiveness against the virus. The aim of this study was to identify drugs capable of blocking SARS-CoV-2 and to verify the efficacy of associating a selected drug with a nanostructure to test its potential for antiviral blocking. Initially, various antiviral and non-antiviral drugs, considered potential treatments for COVID-19, were tested using molecular docking to identify a single effective candidate. Heparin emerged as the chosen drug, exhibiting high binding affinity to the spike protein target. Subsequent stages involved the association of heparin with a nanostructure, graphene oxide (GO). Ab initio simulations were performed on the structures of GO and heparin using SIESTA software to identify key interaction sites between the molecules and evaluation parameters, such as charge and electronic transfer, among others. Following the evaluation of the interaction between the molecules, molecular docking simulations were conducted to assess a potential improvement in binding affinity with SARS-CoV-2 using GO functionalized with heparin. Molecular dynamics simulations were performed to observe the behavior and stability of interactions between heparin and the spike protein in an environment closer to real-life conditions. The molecular dynamics simulation results are consistent with previous data, demonstrating good compatibility between the molecules and a significant increase in binding affinity to the spike protein. This reinforces the potential of the proposed formulation as an effective antiviral blocking strategy. The results support further exploration of the potential efficacy of drug and nanostructure combinations against SARS-CoV-2 and the investigation of graphene oxide as a possible tool to enhance antiviral treatments. |
