Juan José Galano-Frutos.
ES

Peer-reviewed publications

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2026

Pore-level quantitative structure-activity relationship (QSAR) for water permeation rate in aquaporins

Galano-Frutos J.J., Bergamasco L., Vigo P., Morciano M., Fasano M., Pirolli D., Chiavazzo E., De Rosa M.C.
Biochimica et Biophysica Acta (BBA) - Biomembranes · 1868(3):184529
Open access Computational methods DOI 10.1016/j.bbamem.2026.184529
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2026

Variant-dependent pharmacological rescue of phenylalanine hydroxylase supports a precision therapeutic strategy for phenylketonuria

Conde-Giménez M., Salillas S., Galiana-Cameo M., Martínez-Oliván J.E., Mahía A., Ledesma M., Galano-Frutos J.J., Maity R., Velázquez-Campoy A., Díaz-de-Villegas M.D., Hurtado-Guerrero R., Sancho J.
Biomedicine & Pharmacotherapy · 199:119371
Open access Drug design DOI 10.1016/j.biopha.2026.119371
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2026

Zinc cofactor in human histone deacetylase 8: Requirement for function and opportunity for drug discovery

Garcia-Franco P.M., Falcó-Martí F.J., Jeblaoui H., Asencio del Rio M., Ortega-Alarcon D., Vega S., Galano-Frutos J.J., Abian O., Velazquez-Campoy A.
International Journal of Biological Macromolecules · 339:149851
Open access Other DOI 10.1016/j.ijbiomac.2025.149851
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2025

Design and synthesis of pyridopyrimidines targeting NEK6 kinase

Zardi P., Righino B., Pirolli D., Gramanzini M., Semeraro A., Galano-Frutos J.J., Königs A., Ðorđević L., Maggini M., Buttarelli M., Cappoli N., Romano V., De Donato M., Gallo D., Scambia G., De Rosa M.C.
Archives of Biochemistry and Biophysics · 768:110391
Open access Drug design DOI 10.1016/j.abb.2025.110391
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2025

ILVES: Accurate and efficient bond length and angle constraints in molecular dynamics

Galano-Frutos J.J., et al.
arXiv
Preprint Open access Computational methods DOI 10.48550/arxiv.2503.13075
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2025

ILVES: Accurate and Efficient Bond Length and Angle Constraints in Molecular Dynamics

López-Villellas L., Mikkelsen C.C.K., Galano-Frutos J.J., Marco-Sola S., Alastruey-Benedé J., Ibáñez P., Echenique P., Moretó M., De Rosa M.C., García-Risueño P.
Journal of Chemical Theory and Computation · 21(18):8711-8719
Open access Computational methods DOI 10.1021/acs.jctc.5c01376
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2025

Mechanistic, in-silico and in vitro studies with nitrofurans reveal potent leishmanicidal activity and inhibition of trypanothione reductase

Andrés-Rodríguez J., González-Montero M.C., García-Fernández N., Galano-Frutos J.J., Rosa M.C.d., Ferreira P., Pérez-Pertejo M.Y., Reguera R.M., Balaña-Fouce R., García-Estrada C.
International Journal for Parasitology: Drugs and Drug Resistance · 28:100605
Open access Drug design DOI 10.1016/j.ijpddr.2025.100605
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2025

ProteinLIPs: a web server for identifying highly polar and poorly packed interfaces in proteins

García-Cebollada H., López A., Angarica V.E., Galano-Frutos J.J., Sancho J.
Bioinformatics · 41(9)
Open access Computational methods DOI 10.1093/bioinformatics/btaf499
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2024

Association between missense variants of uncertain significance in the CHEK2 gene and hereditary breast cancer: a cosegregation and bioinformatics analysis

Alonso N., Menao S., Lastra R., Arruebo M., Bueso M.P., Pérez E., Murillo M.L., Álvarez M., Alonso A., Rebollar S., Cruellas M., Arribas D., Ramos M., Isla D., Galano-Frutos J.J., García-Cebollada H., Sancho J., Andrés R.
Frontiers in Genetics · 14
Open access Variants & disease DOI 10.3389/fgene.2023.1274108
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2024

Energy, water, and protein folding: A molecular dynamics‐based quantitative inventory of molecular interactions and forces that make proteins stable

Galano‐Frutos J.J., Sancho J.
Protein Science · 33(2)
Open access Folding & stability DOI 10.1002/pro.4905
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2024

Functionality Determinants and Pore-level Quantitative Structure-Activity Relationship (QSAR) Approach for Water Permeation Rate in Aquaporins

Galano-Frutos J.J., et al.
arXiv
Preprint Open access Computational methods DOI 10.48550/arxiv.2410.14355
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2024

L-Thyroxine and L-thyroxine-based antimicrobials against Streptococcus pneumoniae and other Gram-positive bacteria

Galano-Frutos J.J., Maity R., Iguarbe V., Aínsa J.A., Velázquez-Campoy A., Schaible U.E., Mamat U., Sancho J.
Heliyon · 10(7):e27982
Open access Drug design DOI 10.1016/j.heliyon.2024.e27982
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2023

Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code

López-Villellas L., Kjelgaard Mikkelsen C.C., Galano-Frutos J.J., Marco-Sola S., Alastruey-Benedé J., Ibáñez P., Moretó M., Sancho J., García-Risueño P.
Computer Physics Communications · 288:108742
Open access Computational methods DOI 10.1016/j.cpc.2023.108742
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2023

Calculation of Protein Folding Thermodynamics Using Molecular Dynamics Simulations

Galano-Frutos J.J., Nerín-Fonz F., Sancho J.
Journal of Chemical Information and Modeling · 63(24):7791-7806
Open access Folding & stability DOI 10.1021/acs.jcim.3c01107
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2023

Calculation of Protein Folding Thermodynamics using Molecular Dynamics Simulations

Galano-Frutos J.J., Nerín-Fonz F., Sancho J.
bioRxiv
Preprint Open access Folding & stability DOI 10.1101/2023.01.21.525008
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2023

Molecular Interactions and Forces that Make Proteins Stable: A Quantitative Inventory from Atomistic Molecular Dynamics Simulations

Galano-Frutos J.J., Sancho J.
bioRxiv
Preprint Open access Folding & stability DOI 10.1101/2023.01.23.525230
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2022

A look at the face of the molten globule: Structural model of the Helicobacter pylori apoflavodoxin ensemble at acidic pH

Galano‐Frutos J.J., Torreblanca R., García‐Cebollada H., Sancho J.
Protein Science · 31(11)
Open access Folding & stability DOI 10.1002/pro.4445
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2022

Accurate and efficient constrained molecular dynamics of polymers through Newton’s method and special purpose code

López-Villellas L., Mikkelsen C.C.K., Galano-Frutos J.J., Marco-Sola S., Alastruey-Benedé J., Ibáñez P., Moretó M., Sancho J., García-Risueño P.
bioRxiv
Preprint Open access Computational methods DOI 10.1101/2022.09.28.509839
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2022

Alchemical Design of Pharmacological Chaperones with Higher Affinity for Phenylalanine Hydroxylase

Conde-Giménez M., Galano-Frutos J.J., Galiana-Cameo M., Mahía A., Victor B.L., Salillas S., Velázquez-Campoy A., Brito R.M.M., Gálvez J.A., Díaz-de-Villegas M.D., Sancho J.
International Journal of Molecular Sciences · 23(9):4502
Open access Drug design DOI 10.3390/ijms23094502
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2022

PirePred: An Accurate Online Consensus Tool to Interpret Newborn Screening-Related Genetic Variants in Structural Context.

Galano-Frutos J.J., García-Cebollada H., López A., Rosell M., de la Cruz X., Fernández-Recio J., Sancho J.
The Journal of Molecular Diagnostics · 24(4):406-425
Open access Variants & disease DOI 10.1016/j.jmoldx.2022.01.005
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2021

Design, synthesis and structure-activity evaluation of novel 2-pyridone-based inhibitors of α-synuclein aggregation with potentially improved BBB permeability

Mahía A., Peña-Díaz S., Navarro S., José Galano-Frutos J., Pallarés I., Pujols J., Díaz-de-Villegas M.D., Gálvez J.A., Ventura S., Sancho J.
Bioorganic Chemistry · 117:105472
Open access Drug design DOI 10.1016/j.bioorg.2021.105472
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2021

Protein haploinsufficiency drivers identify MYBPC3 variants that cause hypertrophic cardiomyopathy

Suay-Corredera C., Pricolo M.R., Herrero-Galán E., Velázquez-Carreras D., Sánchez-Ortiz D., García-Giustiniani D., Delgado J., Galano-Frutos J.J., García-Cebollada H., Vilches S., Domínguez F., Molina M.S., Barriales-Villa R., Frisso G., Sancho J., Serrano L., García-Pavía P., Monserrat L., Alegre-Cebollada J.
Journal of Biological Chemistry · 297(1):100854
Open access Variants & disease DOI 10.1016/j.jbc.2021.100854
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2021

Selective Targeting of Human and Animal Pathogens of the Helicobacter Genus by Flavodoxin Inhibitors: Efficacy, Synergy, Resistance and Mechanistic Studies

Salillas S., Galano-Frutos J.J., Mahía A., Maity R., Conde-Giménez M., Anoz-Carbonell E., Berlamont H., Velazquez-Campoy A., Touati E., Mamat U., Schaible U.E., Gálvez J.A., Díaz-de-Villegas M.D., Haesebrouck F., Aínsa J.A., Sancho J.
International Journal of Molecular Sciences · 22(18):10137
Open access Drug design DOI 10.3390/ijms221810137
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2020

Insights into immune evasion of human metapneumovirus: novel 180- and 111-nucleotide duplications within viral G gene throughout 2014-2017 seasons in Barcelona, Spain

Piñana M., Vila J., Maldonado C., Galano-Frutos J.J., Valls M., Sancho J., Nuvials F.X., Andrés C., Martín-Gómez M.T., Esperalba J., Codina M.G., Pumarola T., Antón A.
Journal of Clinical Virology · 132:104590
Open access Other DOI 10.1016/j.jcv.2020.104590
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2020

New variant (Val597Ile) in transmembrane region of the TSH receptor with human chorionic gonadotropin hypersensitivity in familial gestational hyperthyroidism

Caron P., Broussaud S., Galano‐Frutos J.J., Sancho J., Savagner F.
Clinical Endocrinology · 93(3):339-345
Variants & disease DOI 10.1111/cen.14215
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2020

Protein haploinsufficiency drivers identify MYBPC3 mutations that cause hypertrophic cardiomyopathy

Suay-Corredera C., Pricolo M.R., Herrero-Galán E., Velázquez-Carreras D., Sánchez-Ortiz D., García-Giustiniani D., Delgado J., Galano-Frutos J.J., García-Cebollada H., Vilches S., Domínguez F., Molina M.S., Barriales-Villa R., Frisso G., Sancho J., Serrano L., García-Pavía P., Monserrat L., Alegre-Cebollada J.
bioRxiv
Preprint Open access Variants & disease DOI 10.1101/2020.05.04.20087726
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2019

Accurate Calculation of Barnase and SNase Folding Energetics Using Short Molecular Dynamics Simulations and an Atomistic Model of the Unfolded Ensemble: Evaluation of Force Fields and Water Models

Galano-Frutos J.J., Sancho J.
Journal of Chemical Information and Modeling · 59(10):4350-4360
Open access Folding & stability DOI 10.1021/acs.jcim.9b00430
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2019

Design, Synthesis, and Efficacy Testing of Nitroethylene- and 7-Nitrobenzoxadiazol-Based Flavodoxin Inhibitors against Helicobacter pylori Drug-Resistant Clinical Strains and in Helicobacter pylori-Infected Mice

Salillas S., Alías M., Michel V., Mahía A., Lucía A., Rodrigues L., Bueno J., Galano-Frutos J.J., De Reuse H., Velázquez-Campoy A., Carrodeguas J.A., Sostres C., Castillo J., Aínsa J.A., Díaz-de-Villegas M.D., Lanas Á., Touati E., Sancho J.
Journal of Medicinal Chemistry · 62(13):6102-6115
Drug design DOI 10.1021/acs.jmedchem.9b00355
Key Link
2019

Molecular dynamics simulations for genetic interpretation in protein coding regions: where we are, where to go and when

Galano-Frutos J.J., García-Cebollada H., Sancho J.
Briefings in Bioinformatics · 22(1):3-19
Open access Variants & disease DOI 10.1093/bib/bbz146
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2019

Stereoselective synthesis and biological evaluation as inhibitors of hepatitis C virus RNA polymerase of GSK3082 analogues with structural diversity at the 5-position

Gálvez J.A., Clavería-Gimeno R., Galano-Frutos J.J., Sancho J., Velázquez-Campoy A., Abian O., Díaz-de-Villegas M.D.
European Journal of Medicinal Chemistry · 171:401-419
Open access Drug design DOI 10.1016/j.ejmech.2019.03.019
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2018

A pyrene-inhibitor fluorescent probe with large Stokes shift for the staining of Aβ1–42, α-synuclein, and amylin amyloid fibrils as well as amyloid-containing Staphylococcus aureus biofilms

Mahía A., Conde-Giménez M., Salillas S., Pallarés I., Galano-Frutos J.J., Lasa Í., Ventura S., Díaz-de-Villegas M.D., Gálvez J.A., Sancho J.
Analytical and Bioanalytical Chemistry · 411(1):251-265
Open access Computational methods DOI 10.1007/s00216-018-1433-8
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2017

Direct examination of the relevance for folding, binding and electron transfer of a conserved protein folding intermediate

Lamazares E., Vega S., Ferreira P., Medina M., Galano-Frutos J.J., Martínez-Júlvez M., Velázquez-Campoy A., Sancho J.
Physical Chemistry Chemical Physics · 19(29):19021-19031
Open access Folding & stability DOI 10.1039/c7cp02606d
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2015

The mechanism of water/ion exchange at a protein surface: A weakly bound chloride in Helicobacter pylori apoflavodoxin

Galano-Frutos J.J., Carmen Morón M., Sancho J.
Physical Chemistry Chemical Physics · 17(43):28635-28646
Open access Folding & stability DOI 10.1039/c5cp04504e
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2013

Antimicrobial susceptibility and resistance patterns among helicobacter pylori strains from the gambia, west africa

Secka O., Berg D.E., Antonio M., Corrah T., Tapgun M., Walton R., Thomas V., Galano J.J., Sancho J., Adegbola R.A., Thomas J.E.
Antimicrobial Agents and Chemotherapy · 57(3):1231-1237
Open access Other DOI 10.1128/aac.00517-12
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2013

Improved flavodoxin inhibitors with potential therapeutic effects against Helicobacter pylori infection

Galano J.J., Alías M., Pérez R., Velázquez-Campoy A., Hoffman P.S., Sancho J.
Journal of Medicinal Chemistry · 56(15):6248-6258
Open access Drug design DOI 10.1021/jm400786q
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2013

QSAR Models for Prediction of Binding and Inhibitory Properties of [(E)-2- R-vinyl]benzene Derivatives with Therapeutic Effects against Helicobacter pylori

Galano-Frutos J.J., et al.
Medicinal Chemistry · 04(01)
Computational methods DOI 10.4172/2161-0444.1000157
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