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Humbert Gonzalez Diaz   Professor  Senior Scientist or Principal Investigator 
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Humbert Gonzalez Diaz published an article in September 2018.
Top co-authors See all
Juan M. Ruso

142 shared publications

Department of Applied Physics, University of Santiago de Compostela (USC),Santiago de Compostela,Spain

Florencio M. Ubeira

115 shared publications

Laboratorio de Parasitología, Facultad de Farmacia, Universidad de Santiago de Compostela, Santiago de Compostela, Spain

Esther Lete

65 shared publications

Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), Biscay, Spain

Nuria Sotomayor

53 shared publications

Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), Biscay, Spain

Gerardo Casañola-Martin

24 shared publications

B Department of Systems and Computer Engineering , Carleton University , Ottawa , ON , Canada

Publication Record
Distribution of Articles published per year 
(2002 - 2018)
Total number of journals
published in
Publications See all
Article 0 Reads 1 Citation PTML Combinatorial Model of ChEMBL Compounds Assays for Multiple Types of Cancer Harbil Bediaga, Sonia Arrasate, Humbert González-Díaz Published: 21 September 2018
ACS Combinatorial Science, doi: 10.1021/acscombsci.8b00090
DOI See at publisher website
Article 1 Read 0 Citations Perturbation Theory–Machine Learning Study of Zeolite Materials Desilication Vincent Blay, Toshiyuki Yokoi, Humbert González-Díaz Published: 23 August 2018
Journal of Chemical Information and Modeling, doi: 10.1021/acs.jcim.8b00383
DOI See at publisher website
Article 3 Reads 0 Citations Perturbation Theory/Machine Learning Model of ChEMBL Data for Dopamine Targets: Docking, Synthesis, and Assay of New l-P... Joana Ferreira Da Costa, David Silva, Olga Caamaño, José M. ... Published: 23 May 2018
ACS Chemical Neuroscience, doi: 10.1021/acschemneuro.8b00083
DOI See at publisher website
CONFERENCE-ARTICLE 48 Reads 0 Citations <strong>Precision Medicine: Carbon Nanotubes as Potential Treatment for Human Brain Disorders-Based Mitochondrial Dysfun... Patrícia de Oliveira, Michael Gonzàlez-Durruhty, José María ... Published: 02 March 2018
MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition, doi: 10.3390/mol2net-04-05130
DOI See at publisher website ABS Show/hide abstract

The study of key molecular mechanisms of mitochondrial dysfunctions, which are responsible for neurodegenerative diseases, is a critical step to assist for the diagnosis and therapy success. In this regard, we suggest an alternative of treatment on neurodegenerative disorders-based on Single-Walled Carbon Nanotubes (SWCNT) as potential mito protective -(Phe)-F0-ATPase targeting nanoparticles toward Precision Molecular Nanomedicine against pathological ATP-hydrolysis conditions. Herein, we used ab initio computational simulation to analyze the structural and electronic properties from SWCNT-family with zigzag topologies (n, m - Hamada indices n > 0; m = 0) like: SWCNT-pristine, SWCNT-COOH, SWCNT-OH, SWCNT-monovacancy interacting with the critical (Phe)-residues of the mitochondrial F0-ATPase and using oligomycin A (specific Phe-F0-ATPase inhibitor) as reference control. Then, we show that the SWCNT-family can be potentially used to selectively inhibit the (Phe)-F0-ATPase activity liked to pathological mitochondrial ATP-hydrolysis associated to human neurodegenerative disorders by using DFT-ab initio simulation. The in-silico results suggest the formation of more stable complexes of interaction following the order: SWCNT-COOH/F0-ATPase complex (1.79 eV) > SWCNT-OH/F0-ATPase complex (0.61 eV) > SWCNT/F0-ATPase complex (0.45 eV) > SWCNT-monovacancy/F0-ATPase complex (0.43 eV) based on the strength of the chemisorption interactions. These theoretical evidences open new horizons towards mito-target precision nanomedicine.

Article 3 Reads 0 Citations Decrypting Strong and Weak Single-Walled Carbon Nanotubes Interactions with Mitochondrial Voltage-Dependent Anion Channe... Michael González-Durruthy, Vinicius Seus, Alejandro Pazos, H... Published: 16 October 2017
Scientific Reports, doi: 10.1038/s41598-017-13691-8
DOI See at publisher website PubMed View at PubMed ABS Show/hide 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. All study data are available at .
Article 5 Reads 3 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
DOI See at publisher website