Artículos Científicos
Carpio LE, Álvarez-Rodríguez MG, Recio-Moreno D, Hornos F, Georgieva-Nikolova I, Camara-Artigas A, Rejas V, Vidal M, Palomino-Schätzlein M, de Juan Romero C, Neira JL.
Biomedicine & Pharmacotherapy. 2026 Jan 1;194:118935. doi: 10.1016/j.biopha.2025.118935.
#Protein-drug interactions #Citrullinating enzyme #Proximity ligation assay #Molecular docking #NMR #Immunofluorescence
Identification and Characterization of ERK2 Dimerization Inhibitors by Integrated In Silico and In Vitro Screening.
Ortiz-González C, Casar B, Gozalbes R, Serrano-Candelas E, Crespo P, Carpio LE.
International Journal of Molecular Sciences. 2025; 26(23):11481. doi: 10.3390/ijms262311481.
#ERK1/2 #molecular modelling #ERK dimerization #MAPK/ERK inhibitors
DPPPRED-IV: An Ensembled QSAR-Based Web Server for the Prediction of Dipeptidyl Peptidase 4 Inhibitors.
Carpio LE, Olivares M, Ortega-Vallbona R, Serrano-Candelas E, Sanz Y, Gozalbes R.
International Journal of Molecular Sciences. 2025; 26(12):5579. doi: 10.3390/ijms26125579.
#quantitative structure–activity relationships #type 2 diabetes mellitus #dipeptidyl peptidase 4 (DPP4) inhibitors
Computational Characterization of the Interaction of CARD Domains in the Apoptosome.
Ortega-Vallbona R, Johansson L, Carpio LE, Serrano-Candelas E, Mahdizadeh SJ, Fearnhead H, Gozalbes R, Eriksson LA.
Biochemistry. 2025 Jan 21;64(2):401-418. doi: 10.1021/acs.biochem.4c00583.
#Apoptosis #Docking #Apaf-1 #Caspase-9
Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM).
Carpio LE, Olivares M, Benítez-Paez A, Serrano-Candelas E, Barigye SJ, Sanz Y, Gozalbes R.
Int J Mol Sci. 2024 May 25;25(11):5744. doi: 10.3390/ijms25115744.
#DPP4 #gliptins #microbiome #molecular modeling #type 2 diabetes.
Structure-Based Design and Synthesis of Stapled 10Panx1 Analogues for Use in Cardiovascular Inflammatory Diseases.
Lamouroux A, Tournier M, Iaculli D, Caufriez A, Rusiecka OM, Martin C, Bes V, Carpio LE, Girardin Y, Loris R, Tabernilla A, Molica F, Gozalbes R, Mayán MD, Vinken M, Kwak BR, Ballet S.
J Med Chem. 2023 Sep 28;66(18):13086-13102. doi: 10.1021/acs.jmedchem.3c01116.
#Panx1 #cardiovascular diseases #inflamation #molecular dynamics.
G4-QuadScreen: A Computational Tool for Identifying Multi-Target-Directed Anticancer Leads against G-Quadruplex DNA.
Bhat-Ambure J, Ambure P, Serrano-Candelas E, Galiana-Roselló C, Gil-Martínez A, Guerrero M, Martin M, González-García J, García-España E, Gozalbes R.
Cancers (Basel). 2023 Jul 27;15(15):3817. doi: 10.3390/cancers15153817.
#FID assays #FRET experiments #G4 quadruplex #MTT assays #cancer #drug design #molecular docking #multi-tasking QSAR #virtual screening.
The Footprint of Type 1 Diabetes on Red Blood Cells: A Metabolomic and Lipidomic Study.
Herance JR, Ciudin A, Lamas-Domingo R, Aparicio-Gómez C, Hernández C, Simó R, Palomino-Schätzlein M.
J Clin Med. 2023 Jan 10;12(2):556. doi: 10.3390/jcm12020556.
#NMR spectroscopy #lipidomics #metabolomics #red blood cells #type 1 diabetes.
Plasma metabolomics by nuclear magnetic resonance reveals biomarkers and metabolic pathways associated with the control of HIV-1 infection/progression.
Gómez-Archila LG, Palomino-Schätzlein M, Zapata-Builes W, Rugeles MT, Galeano E.
Front Mol Biosci. 2023 Jun 29;10:1204273. doi: 10.3389/fmolb.2023.1204273.
#HIV-1 #NMR #biomarkers #metabolomics #pathways.
Identification of NLRP3PYD Homo-Oligomerization Inhibitors with Anti-Inflammatory Activity.
Moasses Ghafary S, Soriano-Teruel PM, Lotfollahzadeh S, Sancho M, Serrano-Candelas E, Karami F, Barigye SJ, Fernández-Pérez I, Gozalbes R, Nikkhah M, Orzáez M, Hosseinkhani S.
Int J Mol Sci. 2022 Jan 31;23(3):1651. doi: 10.3390/ijms23031651.
#NLRP3 #PYD #inflammasome inhibitors #pyroptosis #screening #split-luciferase.
Metabolic Alterations in a Drosophila Model of Parkinson’s Disease Based on DJ-1 Deficiency.
Solana-Manrique C, Sanz FJ, Torregrosa I, Palomino-Schätzlein M, Hernández-Oliver C, Pineda-Lucena A, Paricio N.
Cells. 2022 Jan 20;11(3):331. doi: 10.3390/cells11030331.
#DJ-1 #Drosophila #NMR spectroscopy #Parkinson’s disease #metabolomics.
Generation and Characterization of the Drosophila melanogaster paralytic Gene Knock-Out as a Model for Dravet Syndrome.
Tapia A, Giachello CN, Palomino-Schätzlein M, Baines RA, Galindo MI.
Life (Basel). 2021 Nov 18;11(11):1261. doi: 10.3390/life11111261.
#Dravet syndrome #electrophysiology #epilepsy #gabaergic neurons #metabolomics #voltage-gated sodium channel.
An N-terminal half fragment of the histidine phosphocarrier protein, HPr, is disordered but binds to HPr partners and shows antibacterial properties.
Neira JL, Palomino-Schätzlein M, Hurtado-Gómez E, Ortore MG, Falcó A.
Biochim Biophys Acta Gen Subj. 2021 Dec;1865(12):130015. doi: 10.1016/j.bbagen.2021.130015.
#Binding; Circular dichroism #Fluorescence #Histidine-phosphocarrier-protein #NMR #Protein-protein interactions.
Discovery of 2-aryl and 2-pyridinylbenzothiazoles endowed with antimicrobial and aryl hydrocarbon receptor agonistic activities.
Goya-Jorge E, Abdmouleh F, Carpio LE, Giner RM, Sylla-Iyarreta Veitía M.
Eur J Pharm Sci. 2020 Aug 1;151:105386. doi: 10.1016/j.ejps.2020.105386.
#Agonism #Ah receptor #Antibacterial #Antibiofilm # #Antifungal #Benzothiazole.
Moya-Gonzálvez EM, Zeuner B, Thorhallsson AT, Holck J, Palomino-Schätzlein M, Rodríguez-Díaz J, Meyer AS, Yebra MJ.
Appl Microbiol Biotechnol. 2024 May 21;108(1):338. doi: 10.1007/s00253-024-13178-3.
#2′-fucosyllactose #3′-fucosyllactose #GH29 #Human milk oligosaccharides #Protein engineering #α-L-fucosidase.
MicotoXilico: An Interactive Database to Predict Mutagenicity, Genotoxicity, and Carcinogenicity of Mycotoxins.
Tolosa J, Serrano Candelas E, Vallés Pardo JL, Goya A, Moncho S, Gozalbes R , Palomino Schätzlein M .
Toxins (Basel). 2023 May 24;15(6):355. doi: 10.3390/toxins15060355.
#QSAR #carcinogenicity #genotoxicity #mutagenicity #mycotoxins.
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review.
Carpio LE, Sanz Y, Gozalbes R, Barigye SJ.
Mol Divers. 2021 Aug;25(3):1425-1438. doi: 10.1007/s11030-021-10277-5. Epub 2021 Jul 14.
#Cosmeceuticals #Docking #Health foods #Machine learning #Molecular dynamics #Nutraceuticals; QSAR.
Human milk and mucosal lacto- and galacto-N-biose synthesis by transgalactosylation and their prebiotic potential in Lactobacillus species.
Bidart GN, Rodríguez-Díaz J, Palomino-Schätzlein M, Monedero V, Yebra MJ.
Appl Microbiol Biotechnol. 2017 Jan;101(1):205-215. doi: 10.1007/s00253-016-7882-0.
#Galacto-N-biose #Human milk oligosaccharides #Lacto-N-biose #Lactobacillus #Prebiotic #Transglycosylation.
Identification of Bioactive Compounds in Polar and Nonpolar Extracts of Araujia sericifera.
Palomino-Schätzlein M, Montaño M, Escrig P, Boira H, Corma A, Pineda-Lucena A, Primo J, Cabedo N.
Planta Medica International Open (2017) 4(03) e93-e103.
#Araujia sericifera # #Asclepiadaceae #metabolite profile #cancer cell lines #GC-MS #NMR spectroscopy.
Ortiz-González C, Carpio LE, Serrano-Candelas E, Gozalbes R.
XVI Spanish Drug Discovery Network meeting, 14-15 noviembre 2024.
#QSAR #Peptides #InSilico #Descriptors.
DPPPRED-IV: An ensembled QSAR-based web server for the prediction of Dipeptidyl Peptidase IV inhibitors.
Carpio LE, Olivares M, Ortega-Vallbona R, Serrano-Candelas E, Barigye SJ, Sanz Y, Gozalbes R.
In preparation.
#QSAR #InSilico #ComputationalTool #DPP4 #Diabetes.
NMR-Based Mitochondria Metabolomic Profiling: A New Approach To Reveal Cancer-Associated Alterations.
Domingo-Ortí I, Ferrer-Torres P, Armiñán A, Vicent MJ, Pineda-Lucena A, Palomino-Schätzlein M.
Anal Chem. 2023 Nov 14;95(45):16539-16548. doi: 10.1021/acs.analchem.3c02432.
#Cancer biomarkers #NMR #mitochondria #methodology #metabolomics.
Development of an optimized method for processing peripheral blood mononuclear cells for 1H-nuclear magnetic resonance-based metabolomic profiling.
Gómez-Archila LG, Palomino-Schätzlein M, Zapata-Builes W, Galeano E.
PLoS One. 2021 Feb 25;16(2):e0247668. doi: 10.1371/journal.pone.0247668.
#NMR #methodology #PBMCs #metabolomics #biomarkers
A toolbox to study metabolic status of Drosophila melanogaster larvae.
Palomino-Schätzlein M, Carranza-Valencia J, Guirado J, Juarez-Carreño S, Morante J.
STAR Protoc. 2022 Feb 24;3(1):101195. doi: 10.1016/j.xpro.2022.101195.
#Developmental biology #Mass Spectrometry #Metabolism #Metabolomics #Microscopy #Model Organisms #Molecular Biology #NMR.
PeptiDesCalculator: Software for computation of peptide descriptors. Definition, implementation and case studies for 9 bioactivity endpoints.
Barigye SJ, Gómez-Ganau S, Serrano-Candelas E, Gozalbes R.
Proteins. 2021 Feb;89(2):174-184. doi: 10.1002/prot.26003.
#PeptiDesCalculator #antimicrobial #machine learning #peptide.