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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
dc.contributor.author | González-Durruthy, Michael | |
dc.contributor.author | Werhli, Adriano V. | |
dc.contributor.author | Seus, Vinicius | |
dc.contributor.author | Machado, Karina S. | |
dc.contributor.author | Pazos, A. | |
dc.contributor.author | Munteanu, Cristian-Robert | |
dc.contributor.author | González-Díaz, Humberto | |
dc.contributor.author | Monserrat, José M. | |
dc.date.accessioned | 2017-10-31T08:56:59Z | |
dc.date.available | 2017-10-31T08:56:59Z | |
dc.date.issued | 2017-10-16 | |
dc.identifier.citation | González-Durruthy M, Werhli AV, Seus V, et al. Decrypting strong and weak single-walled carbon nanotubes interactions with mitochondrial voltage-dependent anion channels using molecular docking and perturbation theory. Sci Rep [Internet]. 2017 Oct 16 [acceso 2017 Oct 30]; 7:13271. Disponible en: https://www.nature.com/articles/s41598-017-13691-8 | es_ES |
dc.identifier.issn | 2045-2322 | |
dc.identifier.uri | http://hdl.handle.net/2183/19668 | |
dc.description.abstract | [Abstract] 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. | es_ES |
dc.description.sponsorship | Brasil. Conselho Nacional de Desenvolvimento Científico e Tecnológico; 552131/2011-3 | es_ES |
dc.description.sponsorship | Brasil. Conselho Nacional de Desenvolvimento Científico e Tecnológico; 454332/2014-9 | es_ES |
dc.description.sponsorship | Galicia. Consellería de Cultura, Educación e Ordenación Universitaria; R2014/039 | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Nature | es_ES |
dc.relation.uri | http://dx.doi.org/10.1038/s41598-017-13691-8 | es_ES |
dc.rights | Atribución 3.0 España | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.title | Decrypting strong and weak single-walled carbon nanotubes interactions with mitochondrial voltage-dependent anion channels using molecular docking and perturbation theory | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.access | info:eu-repo/semantics/openAccess | es_ES |
UDC.journalTitle | Scientific Reports | es_ES |
UDC.volume | 7 | es_ES |
UDC.startPage | 13271 | es_ES |
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