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Decrypting Strong and Weak Single-Walled Carbon Nanotubes Interactions with Mitochondrial Voltage-Dependent Anion Channels Using Molecular Docking and Perturbation Theory.
González-Durruthy, Michael; Werhli, Adriano V; Seus, Vinicius; Machado, Karina S; Pazos, Alejandro; Munteanu, Cristian R; González-Díaz, Humberto; Monserrat, José M.
Afiliação
  • González-Durruthy M; Institute of Biological Sciences (ICB)- Federal University of Rio Grande - FURG, Postgraduate Program in Physiological Sciences, Cx. P. 474, CEP 96200-970, Rio Grande, RS, Brazil. gonzalezdurruthy.furg@gmail.com.
  • Werhli AV; Center of Computational Sciences (C3)- Federal University of Rio Grande - FURG, Cx. P. 474, CEP 96200-970, Rio Grande, RS, Brazil.
  • Seus V; Center of Computational Sciences (C3)- Federal University of Rio Grande - FURG, Cx. P. 474, CEP 96200-970, Rio Grande, RS, Brazil.
  • Machado KS; Center of Computational Sciences (C3)- Federal University of Rio Grande - FURG, Cx. P. 474, CEP 96200-970, Rio Grande, RS, Brazil.
  • Pazos A; Biomedical Research Institute of A Coruña (INIBIC), University Hospital Complex of A Coruña (CHUAC), A Coruña, 15006, Spain.
  • Munteanu CR; RNASA-IMEDIR, Computer Science Faculty, University of A Coruña, Campus de Elviña s/n, 15071, A Coruña, Spain.
  • González-Díaz H; RNASA-IMEDIR, Computer Science Faculty, University of A Coruña, Campus de Elviña s/n, 15071, A Coruña, Spain.
  • Monserrat JM; Department of Organic Chemistry II, University of the Basque Country UPV/EHU, 48940, Leioa, Spain.
Sci Rep ; 7(1): 13271, 2017 10 16.
Article em En | MEDLINE | ID: mdl-29038520
The current molecular docking study provided the Free Energy of Binding (FEB) for the interaction (nanotoxicity) between VDAC mitochondrial channels of three species (VDAC1-Mus musculus, VDAC1-Homo sapiens, VDAC2-Danio rerio) with SWCNT-H, SWCNT-OH, SWCNT-COOH carbon nanotubes. The general results showed that the FEB values were statistically more negative (p < 0.05) in the following order: (SWCNT-VDAC2-Danio rerio) > (SWCNT-VDAC1-Mus musculus) > (SWCNT-VDAC1-Homo sapiens) > (ATP-VDAC). More negative FEB values for SWCNT-COOH and OH were found in VDAC2-Danio rerio when compared with VDAC1-Mus musculus and VDAC1-Homo sapiens (p < 0.05). In addition, a significant correlation (0.66 > r2 > 0.97) was observed between n-Hamada index and VDAC nanotoxicity (or FEB) for the zigzag topologies of SWCNT-COOH and SWCNT-OH. Predictive Nanoparticles-Quantitative-Structure Binding-Relationship models (nano-QSBR) for strong and weak SWCNT-VDAC docking interactions were performed using Perturbation Theory, regression and classification models. Thus, 405 SWCNT-VDAC interactions were predicted using a nano-PT-QSBR classifications model with high accuracy, specificity, and sensitivity (73-98%) in training and validation series, and a maximum AUROC value of 0.978. In addition, the best regression model was obtained with Random Forest (R2 of 0.833, RMSE of 0.0844), suggesting an excellent potential to predict SWCNT-VDAC channel nanotoxicity. All study data are available at https://doi.org/10.6084/m9.figshare.4802320.v2 .
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Nanotubos de Carbono Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: Sci Rep Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Nanotubos de Carbono Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: Sci Rep Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido