Modelagem computacional de proteínas

Silva, Letícia Xavier; Bastos, Luana Luiza; Santos, Lucianna Helene

doi:10.51780/978-6-599-275326-08

Cited by 4 publications

(2 citation statements)

References 25 publications

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“…These fragments are then joined together, generating a temporary three-dimensional structure. Finally, simulations such as Monte Carlo simulations are used to calculate the interaction of these fragments with each other and generate the final model [ 43 ].…”

Section: Resultsmentioning

confidence: 99%

An In Silico Analysis of Genetic Variants and Structural Modeling of the Human Frataxin Protein in Friedreich’s Ataxia

Da Conceição,

Cabral,

Pereira

et al. 2024

IJMS

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Friedreich’s Ataxia (FRDA) stands out as the most prevalent form of hereditary ataxias, marked by progressive movement ataxia, loss of vibratory sensitivity, and skeletal deformities, severely affecting daily functioning. To date, the only medication available for treating FRDA is Omaveloxolone (Skyclarys®), recently approved by the FDA. Missense mutations within the human frataxin (FXN) gene, responsible for intracellular iron homeostasis regulation, are linked to FRDA development. These mutations induce FXN dysfunction, fostering mitochondrial iron accumulation and heightened oxidative stress, ultimately triggering neuronal cell death pathways. This study amalgamated 226 FXN genetic variants from the literature and database searches, with only 18 previously characterized. Predictive analyses revealed a notable prevalence of detrimental and destabilizing predictions for FXN mutations, predominantly impacting conserved residues crucial for protein function. Additionally, an accurate, comprehensive three-dimensional model of human FXN was constructed, serving as the basis for generating genetic variants I154F and W155R. These variants, selected for their severe clinical implications, underwent molecular dynamics (MD) simulations, unveiling flexibility and essential dynamic alterations in their N-terminal segments, encompassing FXN42, FXN56, and FXN78 domains pivotal for protein maturation. Thus, our findings indicate potential interaction profile disturbances in the FXN42, FXN56, and FXN78 domains induced by I154F and W155R mutations, aligning with the existing literature.

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Section: Resultsmentioning

confidence: 99%

An In Silico Analysis of Genetic Variants and Structural Modeling of the Human Frataxin Protein in Friedreich’s Ataxia

Da Conceição,

Cabral,

Pereira

et al. 2024

IJMS

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“…Ela apresenta um papel importante no design de medicamentos, quando a estrutura 3D de uma proteína com relevância terapêutica não está disponível (BISHOP; DE BEER; JOUBERT, 2008). Recentemente, o campo da biologia estrutural computacional tem sido revolucionado pelo uso de ferramentas computacionais que realizam a previsão de ângulos de torção e inserção de átomos por meio de cálculos matemáticos e estatísticos (SILVA et al, 2021). O AlphaFold tornou-se uma revolução no campo da bioinformática depois de ser capaz de prever coordenadas 3D da estrutura de proteínas únicas e de complexos de proteínas (ISMI et al, 2022).…”

Section: Modelagem Molecularunclassified

Expressão heteróloga, purificação, caracterização e estudos de modelagem molecular das proteínas quinases: piridoxal quinase (PdxK) de >i<Trypanosoma cruzi>/i< e quinase dependente de ciclina 10 (CDK10) hum

Janku

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PdxK, uma vez que os resultados foram satisfatórios. A partir de amostras de PdxK com alto grau de pureza foram realizados ensaios de atividade da enzima, confirmando que estava ativa.Por fim, foram obtidos os modelos das estruturas de cada proteína por modelagem molecular.Futuramente, os resultados obtidos poderão ser utilizados em estudos de docagem molecular com pequenas moléculas inibidoras.

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Isp - Ifro Slice Protein

Guimarães

Araújo²,

Santos³

et al. 2022

Int J Innov Educ Res

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Macromolecules are proteins formed by amino acids joined by peptide bonds, and can be described in different structural levels: primary, secondary, tertiary and quaternary. It’s possible to extract a small part of the three dimensional structure of the protein to be used as a ligand. However, the extraction of fragments by experimental methods is expensive and time-consuming. In this context, the development of a web service to extract fragments of three-dimensional proteins makes the process more assertive and less costly. The methods used for the development of the protein slicer web service were the Python programming language, and the Javascript, PHP and HTML languages are being used. And for the testing of the system, three-dimensional structures of proteins present in the RCSB Protein Data Bank (RCSB PDB) were used.

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Modelagem computacional de proteínas

Cited by 4 publications

References 25 publications

An In Silico Analysis of Genetic Variants and Structural Modeling of the Human Frataxin Protein in Friedreich’s Ataxia

An In Silico Analysis of Genetic Variants and Structural Modeling of the Human Frataxin Protein in Friedreich’s Ataxia

Expressão heteróloga, purificação, caracterização e estudos de modelagem molecular das proteínas quinases: piridoxal quinase (PdxK) de >i<Trypanosoma cruzi>/i< e quinase dependente de ciclina 10 (CDK10) hum

Isp - Ifro Slice Protein

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