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dc.contributor.authorGonzález-Durruthy, Michael
dc.contributor.authorWerhli, Adriano V.
dc.contributor.authorSeus, Vinicius
dc.contributor.authorMachado, Karina S.
dc.contributor.authorPazos, A.
dc.contributor.authorMunteanu, Cristian-Robert
dc.contributor.authorGonzález-Díaz, Humberto
dc.contributor.authorMonserrat, José M.
dc.date.accessioned2017-10-31T08:56:59Z
dc.date.available2017-10-31T08:56:59Z
dc.date.issued2017-10-16
dc.identifier.citationGonzález-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/s41598-017-13691-8es_ES
dc.identifier.issn2045-2322
dc.identifier.urihttp://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.sponsorshipBrasil. Conselho Nacional de Desenvolvimento Científico e Tecnológico; 552131/2011-3es_ES
dc.description.sponsorshipBrasil. Conselho Nacional de Desenvolvimento Científico e Tecnológico; 454332/2014-9es_ES
dc.description.sponsorshipGalicia. Consellería de Cultura, Educación e Ordenación Universitaria; R2014/039es_ES
dc.language.isoenges_ES
dc.publisherNaturees_ES
dc.relation.urihttp://dx.doi.org/10.1038/s41598-017-13691-8es_ES
dc.rightsAtribución 3.0 Españaes_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.titleDecrypting strong and weak single-walled carbon nanotubes interactions with mitochondrial voltage-dependent anion channels using molecular docking and perturbation theoryes_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.accessinfo:eu-repo/semantics/openAccesses_ES
UDC.journalTitleScientific Reportses_ES
UDC.volume7es_ES
UDC.startPage13271es_ES


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