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Michael Gonzàlez-Durruhty     Graduate Student or Post Graduate 
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Michael Gonzàlez-Durruhty published an article in November 2017.
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Alejandro Pazos

281 shared publications

Kunal Roy

61 shared publications

Cristian R. Munteanu

28 shared publications

Juliane Ventura-Lima

18 shared publications

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Distribution of Articles published per year 
(2014 - 2017)
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Publications See all
Article 2 Reads 0 Citations Carbon Nanotubes’ Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Mod... Michael González-Durruthy, Jose M. Monserrat, Bakhtiyor Rasu... Published: 11 November 2017
Nanomaterials, doi: 10.3390/nano7110386
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This study presents the impact of carbon nanotubes (CNTs) on mitochondrial oxygen mass flux (Jm) under three experimental conditions. New experimental results and a new methodology are reported for the first time and they are based on CNT Raman spectra star graph transform (spectral moments) and perturbation theory. The experimental measures of Jm showed that no tested CNT family can inhibit the oxygen consumption profiles of mitochondria. The best model for the prediction of Jm for other CNTs was provided by random forest using eight features, obtaining test R-squared (R2) of 0.863 and test root-mean-square error (RMSE) of 0.0461. The results demonstrate the capability of encoding CNT information into spectral moments of the Raman star graphs (SG) transform with a potential applicability as predictive tools in nanotechnology and material risk assessments.
Article 1 Read 0 Citations Decrypting Strong and Weak Single-Walled Carbon Nanotubes Interactions with Mitochondrial Voltage-Dependent Anion Channe... Michael González-Durruthy, Adriano V Werhli, Vinicius Seus, ... Published: 16 October 2017
Scientific Reports, doi: 10.1038/s41598-017-13691-8
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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 .
CONFERENCE-ARTICLE 4 Reads 0 Citations <strong>CNT Mitoprotective activity in mitochondrial swelling</strong> Michael González-Durruthy, Zeeki Naal, Luciane Alberici, Car... Published: 16 September 2017
MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition, doi: 10.3390/mol2net-03-04607
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We used different experimental protocols to determine the mitoprotective activity (%P) of different carbon nanotubes (CNT) against mitochondrial swelling. The experimental conditions were combinations of the following factors:  different mitochondrial swelling assays using the MPT-inductor (Ca2+, Fe3+, H2O2) combined or not with a second MPT-inductor and swelling control assays using MPT-inhibitor (CsA, RR, EGTA), exposure time (0–600 s), and CNT concentrations (0–5 mg ml[1]1). Other factors changed were the CNT structural parameters CNT type (SW, SW + DW, MW), CNT functionalization type (H, OH, COOH). We also changed different physico-chemical properties of CNT properties like molecular weight/functionalization ratio (minW/maxW) or maximal and minimal diameter (Dmin/Dmax). Full paper published in: RSC Adv., 2015, 5, 103229–103245

Article 0 Reads 2 Citations QSPR/QSAR-based Perturbation Theory approach and mechanistic electrochemical assays on carbon nanotubes with optimal pro... Michael González-Durruthy, Micheli Castro, Silvana Manske Nu... Published: 01 May 2017
Carbon, doi: 10.1016/j.carbon.2017.01.002
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In the present study, different in vitro and electrochemical protocols were employed to determine the mitoprotective properties of carbon nanotubes family (pristine-CNT, oxidized-CNT) based on free radical scavenging ability against the most aggressive reactive oxygen species (ROS) as hydroxyl radical (·OH) formed by Fenton-Haber-Weiss reaction, which was experimentally induced on isolated rat-liver mitochondria through Fe2+ ions overload. The results suggest that the mitochondrial Fenton-inhibition response involves a significant reduction of (·OH) concentration linked to iron-complexing ability of CNT-family, following the order: carboxylated-CNT > pristine-CNT ∼ hydroxylated-CNT, without affecting the electrochemical mitochondrial membrane potential in Fe2+-overloaded mitochondria. Besides, a new in silico dose-response QSPR-model was applied suggesting reliability for the CNT-dose-effect series predictions towards the mitochondrial Fenton ROS-inhibition with excellent linear behavior on the training set (R2 = 0.901; R2(adj.) = 0.901; Q2(LOO-CV) = 0.901) and test set (Q2F1 = 0.9008; Q2F2 = 0.9008; Q2F3 = 0.9009; MAE = 21.213) for internal and external validation respectively, with p < 0.05 for all regression coefficient for > 70,000 data points. Lastly, these experimental and theoretical evidences open a gate to the rational design of novel carbon nanomaterials toward mitochondrial nanomedicine based redox-targeting as an alternative of treatment of several chronic diseases where pathological Fenton-reaction mechanisms have been directly involved.
Article 1 Read 1 Citation Experimental–Computational Study of Carbon Nanotube Effects on Mitochondrial Respiration: In Silico Nano-QSPR Machine Le... Michael González-Durruthy, Luciane C. Alberici, Carlos Curti... Published: 25 April 2017
Journal of Chemical Information and Modeling, doi: 10.1021/acs.jcim.6b00458
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The study of selective toxicity of carbon nanotubes (CNT) on mitochondria (CNT-mitotoxicity) is of major interest for future biomedical applications. In the current work, the mitochondrial oxygen consumption (E3) is measured under three experimental conditions by exposure to pristine and oxidized CNTs (hydroxylated and carboxylated). Respiratory functional assays showed that the information of the CNT-Raman spectroscopy could be useful to predict structural parameters of mitotoxicity induced by CNTs. The in vitro functional assays show that the mitochondrial oxidative phosphorylation by ATP-synthase (or state V3 of respiration) was not perturbed in isolated rat-liver mitochondria. For the first time a Star Graph (SG) transform of the CNT Raman spectra is proposed in order to obtain the raw information for a nano-QSPR model. Box-Jenkins and Perturbation Theory Operators are used for the SG Shannon entropies. A modified RRegrs methodology is employed to test four regression methods such as Multiple Linear regression (LM), Partial Least Squares Regression (PLS), Neural Networks regression (NN), and Random Forest (RF). RF provides the best modelsto predict the mitochondrial oxygen consumption in the presence of specific CNTs with R2 of 0.998 - 0.999 and RMSE of 0.0068 - 0.0133 (training and test subsets). This work is aimed at demonstrating that the SG transform of Raman spectra is useful to encode CNT information, similarly to the SG transform of the blood proteome spectra in cancer or electroencephalogram in epilepsy and also as a prospective chemoinformatics tool for nano-risk assessment. All data files and R object models are available at https://dx.doi.org/10.6084/m9.figshare.3472349.
Article 2 Reads 3 Citations Predicting the binding properties of single walled carbon nanotubes (SWCNT) with an ADP/ATP mitochondrial carrier using ... Michael González-Durruthy, Adriano V. Werhli, Luisa Cornetet... Published: 01 January 2016
RSC Advances, doi: 10.1039/C6RA08883J
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Interactions between single walled carbon nanotubes (SWCNT) family with mitochondrial ADP/ATP carrier (ANT-1) were evaluated using constitutional and electronic nanodescriptors defined by ( n , m )-Hamada indexes (armchair, zig-zag and chiral). Interactions between the single walled carbon nanotube (SWCNT) family and a mitochondrial ADP/ATP carrier (ANT-1) were evaluated using constitutional (functional groups, number of carbon atoms, etc. ) and electronic nanodescriptors defined by ( n , m )-Hamada indexes (armchair, zig-zag and chiral). The Free Energy of Binding (FEB) was determined by molecular docking simulation and the results showed that FEB was statistically more negative ( p < 0.05), following the order SWCNT-COOH > SWCNT-OH > SWCNT, suggesting that polar groups favor the anchorage to ANT-1. In this regard, it was showed that key ANT-1 amino acids (Arg 79, Asn 87, Lys 91, Arg 187, Arg 234 and Arg 279) responsible for ADP-transport were conserved in ANT-1 from different species examined to predict SWCNT interactions, including shrimp Litopenaeus vannamei and fish Danio rerio commonly employed in ecotoxicology. The SWCNT-ANT-1 inter-atomic distances for the key ANT-1 amino acids were similar to that with carboxyatractyloside, a classical inhibitor of ANT-1. Significant linear relationships between FEB and n -Hamada index were found for zig-zag SWCNT and SWCNT-COOH ( R2 = 0.95 in both cases). A Perturbation Theory-Nano-Quantitative Structure-Binding Relationship (PT-NQSBR) model was fitted that was able to distinguish between strong (FEB < −14.7 kcal mol −1 ) and weak (FEB ≥ −14.7 kcal mol −1 ) SWCNT–ANT-1 interactions. A simple ANT-1-inhibition respiratory assay employing mitochondria suspension from L. vannamei , showed good accordance with the predicted model. These results indicate that this methodology can be employed in massive virtual screenings and used for making regulatory decisions in nanotoxicology.