Julio Caballero Profesor claustro

2020 Una publicación
New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative
- Rossino, G.
- Orellana, I.
- Caballero, J.
- Schepmann, D.
- Wünsch, B.
- Rui, M.
- Rossi, D.
- González-Avendaño, M.
- Collina, S.
- Vergara-Jaque, A.
Journal of Chemical Information and Modeling, 2020, 60 (2), pp 756–765
2019 2 publicaciones
Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study
- Recabarren, R.
- Osorio, E.H.
- Caballero, J.
- Tuñón, I.
- Alzate-Morales, J.H.
PLoS ONE, 2019, 14 (9), 10.1371/journal.pone.0215793
Studying the phosphoryl transfer mechanism of the: E. coli phosphofructokinase-2: From X-ray structure to quantum mechanics/molecular mechanics simulations
- Murillo-López, J.
- Zinovjev, K.
- Pereira, H.
- Caniuguir, A.
- Garratt, R.
- Babul, J.
- Recabarren, R.
- Alzate-Morales, J.
- Caballero, J.
- Tuñón, I.
- Cabrera, R.
Chemical Science, 2019, 10 (10), pp 2882–2892
2018 8 publicaciones
Adenosine A2Areceptor agonists with potent antiplatelet activity
- Fuentes, E.
- Fuentes, M.
- Caballero, J.
- Palomo, I.
- Hinz, S.
- El-Tayeb, A.
- Müller, C.E.
Platelets, 2018, 29 (3), pp 292–300
Analyses of Synthetic N -Acyl Dopamine Derivatives Revealing Different Structural Requirements for Their Anti-inflammatory and Transient-Receptor-Potential-Channel-of-the-Vanilloid-Receptor-Subfamily-Subtype-1 (TRPV1)-Activating Properties
- Pallavi, P.
- Pretze, M.
- Caballero, J.
- Li, Y.
- Hofmann, B.B.
- Stamellou, E.
- Klotz, S.
- Wängler, C.
- Wängler, B.
- Loesel, R.
- Roth, S.
- Theisinger, B.
- Moerz, H.
- Binzen, U.
- Greffrath, W.
- Treede, R.-D.
- Harmsen, M.C.
- Krämer, B.K.
- Hafner, M.
- Yard, B.A.
- Kälsch, A.-I.
Journal of Medicinal Chemistry, 2018, 61 (7), pp 3126–3137
Computational studies of snake venom toxins
- Ojeda, P.G.
- Ramírez, D.
- Alzate-Morales, J.
- Caballero, J.
- Kaas, Q.
- González, W.
Toxins, 2018, 10 (1), 10.3390/toxins10010008
Folding and Lipid Composition Determine Membrane Interaction of the Disordered Protein COR15A
- Navarro-Retamal, C.
- Bremer, A.
- Ingólfsson, H.I.
- Alzate-Morales, J.
- Caballero, J.
- Thalhammer, A.
- González, W.
- Hincha, D.K.
Biophysical Journal, 2018, 115 (6), pp 968–980
In-Silico design, synthesis and evaluation of a nanostructured hydrogel as a dimethoate removal agent
- Avila-Salas, F.
- Marican, A.
- Villaseñor, J.
- Arenas-Salinas, M.
- Argandoña, Y.
- Caballero, J.
- Durán-Lara, E.F.
Nanomaterials, 2018, 8 (1), 10.3390/nano8010023
Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?
- Ramírez, D.
- Caballero, J.
Molecules, 2018, 23 (5), 10.3390/molecules23051038
Molecular modeling of tau proline-directed protein kinase (PDPK) inhibitors
- Navarro-Retamal, C.
- Caballero, J.
Neuromethods, 2018, 132, pp 305–345
Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations
- Mena-Ulecia, K.
- Gonzalez-Norambuena, F.
- Vergara-Jaque, A.
- Poblete, H.
- Tiznado, W.
- Caballero, J.
Journal of Computational Chemistry, 2018, 39 (16), pp 986–992
2017 5 publicaciones
Docking and quantitative structure–activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors
- Muñoz-Gutiérrez, C.
- Cáceres-Rojas, D.
- Adasme-Carreño, F.
- Palomo, I.
- Fuentes, E.
- Caballero, J.
PLoS ONE, 2017, 12 (12), 10.1371/journal.pone.0189213
Predicting the stability of human lysozyme mutants using the tree-based classifier TTOSOM
- Maldonado, G.
- Astudillo, C.A.
- Riadi, G.
- Caballero, J.
Chemometrics and Intelligent Laboratory Systems, 2017, 162, pp 65–72
Rosmarinic acid prevents fibrillization and diminishes vibrational modes associated to β sheet in tau protein linked to Alzheimer’s disease
- Cornejo, A.
- Aguilar Sandoval, F.
- Caballero, L.
- Machuca, L.
- Muñoz, P.
- Caballero, J.
- Perry, G.
- Ardiles, A.
- Areche, C.
- Melo, F.
Journal of Enzyme Inhibition and Medicinal Chemistry, 2017, 32 (1), pp 945–953
Study of the interactions between Edaglitazone and Ciglitazone with PPARγ and their antiplatelet profile
- Muñoz-Gutiérrez, C.
- Sepúlveda, C.
- Caballero, J.
- Palomo, I.
- Fuentes, E.
Life Sciences, 2017, 186, pp 59–65
The receptor-like pseudokinase MRH1 interacts with the voltage-gated potassium channel AKT2
- Sklodowski, K.
- Riedelsberger, J.
- Raddatz, N.
- Riadi, G.
- Caballero, J.
- Chérel, I.
- Schulze, W.
- Graf, A.
- Dreyer, I.
Scientific Reports, 2017, 7, 10.1038/srep44611
2016 11 publicaciones
Computational study of the binding orientation and affinity of PPARγ agonists: Inclusion of ligand-induced fit by cross-docking
- Muñoz-Gutierrez, C.
- Adasme-Carreño, F.
- Fuentes, E.
- Palomo, I.
- Caballero, J.
RSC Advances, 2016, 6 (69), pp 64756–64768
Crystal structure of (E)-2-(benzo[d]thiazol-2-yl)-3-(pyridin-3-yl)acrylonitrile)
- De-La-Torre, P.
- Gutierrez, M.
- Caballero, J.
- Trilleras, J.
- Astudillo, L.
- Cardenas, A.
- Brito, I.
Zeitschrift fur Kristallographie - New Crystal Structures, 2016, 231 (1), pp 171–173
Direct and auger electron-induced, singleand double-strand breaks on plasmid DNA caused by99mTc-labeled pyrene derivatives and the effect of bonding distance
- Reissig, F.
- Mamat, C.
- Steinbach, J.
- Pietzsch, H.-J.
- Freudenberg, R.
- Navarro-Retamal, C.
- Caballero, J.
- Kotzerke, J.
- Wunderlich, G.
PLoS ONE, 2016, 11 (9), 10.1371/journal.pone.0161973
Flavonoids as CDK1 inhibitors: Insights in their binding orientations and structure-activity relationship
- Navarro-Retamal, C.
- Caballero, J.
PLoS ONE, 2016, 11 (8), 10.1371/journal.pone.0161111
HQSAR and molecular docking studies of furanyl derivatives as adenosine A2Areceptor antagonists
- Muñoz-Gutiérrez, C.
- Caballero, J.
- Morales-Bayuelo, A.
Medicinal Chemistry Research, 2016, 25 (7), pp 1316–1328
Is it reliable to use common molecular docking methods for comparing the binding affinities of enantiomer pairs for their protein target?
- Ramírez, D.
- Caballero, J.
International Journal of Molecular Sciences, 2016, 17 (4), 10.3390/ijms17040525
Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana
- Navarro-Retamal, Carlos
- Bremer, Anne
- Alzate-Morales, Jans
- Caballero, Julio
- Hincha, Dirk K
- González, Wendy
- Thalhammer, Anja
Physical Chemistry Chemical Physics, 2016, En Prensa
Radiofluorinated N-Octanoyl Dopamine ([18F]F-NOD) as a Tool to Study Tissue Distribution and Elimination of NOD in Vitro and in Vivo
- Pretze, M.
- Pallavi, P.
- Roscher, M.
- Klotz, S.
- Caballero, J.
- Binzen, U.
- Greffrath, W.
- Treede, R.-D.
- Harmsen, M.C.
- Hafner, M.
- Yard, B.
- Wängler, C.
- Wängler, B.
Journal of Medicinal Chemistry, 2016, 59 (21), pp 9855–9865
Secondary metabolites in ramalina terebrata detected by UHPLC/ESI/MS/MS and identification of parietin as tau protein inhibitor
- Cornejo, A.
- Salgado, F.
- Caballero, J.
- Vargas, R.
- Simirgiotis, M.
- Areche, C.
International Journal of Molecular Sciences, 2016, 17 (8), 10.3390/ijms17081303
Structural and affinity determinants in the interaction between alcohol acyltransferase from F. x ananassa and several alcohol substrates: A computational study
- Navarro-Retamal, C.
- Gaete-Eastman, C.
- Herrera, R.
- Caballero, J.
- Alzate-Morales, J.H.
PLoS ONE, 2016, 11 (4), 10.1371/journal.pone.0153057
The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme
- Sharma, R.K.
- Espinoza-Moraga, M.
- Poblete, H.
- Douglas, R.G.
- Sturrock, E.D.
- Caballero, J.
- Chibale, K.
Journal of Chemical Information and Modeling, 2016, 56 (12), pp 2486–2494
2015 7 publicaciones
Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles
- Morales-Bayuelo, A.
- Pan, S.
- Caballero, J.
- Chattaraj, P.K.
Physical Chemistry Chemical Physics, 2015, 17 (35), pp 23104–23111
Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers
- Ebert, K.
- Wiemer, J.
- Caballero, J.
- Köckerling, M.
- Steinbach, J.
- Pietzsch, J.
- Mamat, C.
Bioorganic and Medicinal Chemistry, 2015, 23 (17), pp 6025–6035
New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function
- Morales-Bayuelo, A.
- Caballero, J.
Journal of Molecular Modeling, 2015, 21 (3), 10.1007/s00894-015-2600-x
Optimal graph-based and simplified molecular input line entry system-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as σ1 receptor ligands
- Quesada-Romero, L.
- Mena-Ulecia, K.
- Zuñiga, M.
- De-la-Torre, P.
- Rossi, D.
- Tiznado, W.
- Collina, S.
- Caballero, J.
Journal of Chemometrics, 2015, 29 (1), pp 13–20
Study of the differential activity of thrombin inhibitors using docking, QSAR, molecular dynamics, and MM-GBSA
- Mena-Ulecia, K.
- Tiznado, W.
- Caballero, J.
PLoS ONE, 2015, 10 (11), 10.1371/journal.pone.0142774
Synthesis and in silico analysis of the quantitative structure-activity relationship of heteroaryl-acrylonitriles as AChE inhibitors
- De-la-Torre, P.
- Treuer, A.V.
- Gutierrez, M.
- Poblete, H.
- Alzate-Morales, J.H.
- Trilleras, J.
- Astudillo-Saavedra, L.
- Caballero, J.
Journal of the Taiwan Institute of Chemical Engineers, 2015, En Prensa, 10.1016/j.jtice.2015.07.022
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
- Morales-Bayuelo, A.
- Matute, R.A.
- Caballero, J.
Journal of Molecular Modeling, 2015, 21 (6), 10.1007/s00894-015-2690-5
2014 13 publicaciones
A coumarinylaldoxime as a specific sensor for Cu2+ and its biological application
- García-Beltrán, O.
- Cassels, B.K.
- Mena, N.
- Nuñez, M.T.
- Yañez, O.
- Caballero, J.
Tetrahedron Letters, 2014, 55 (4), pp 873–876
Chlorogenic acid inhibits human platelet activation and thrombus formation
- Fuentes, E.
- Caballero, J.
- Alarcón, M.
- Rojas, A.
- Palomo, I.
PLoS ONE, 2014, 9 (3)
Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3 \upbeta β
- Quesada-Romero, L.
- Caballero, J.
Molecular Diversity, 2014, 18 (1), pp 149–159
Easy identification of residues involved on structural differences between nonphosphorylated and phosphorylated cdk2ï£¿cyclin a complexes using two-dimensional networks
- Riadi, G.
- Caballero, J.
Molecular Informatics, 2014, 33 (2), pp 151–162
Inhibition of platelet activation and thrombus formation by adenosine and inosine: Studies on their relative contribution and molecular modeling
- Fuentes, E.
- Pereira, J.
- Mezzano, D.
- Alarcón, M.
- Caballero, J.
- Palomo, I.
PLoS ONE, 2014, 9 (11)
Insights into the interactions between maleimide derivates and GSK3β combining molecular docking and QSAR
- Quesada-Romero, L.
- Mena-Ulecia, K.
- Tiznado, W.
- Caballero, J.
PLoS ONE, 2014, 9 (7)
K2P channels in plants and animals
- González, W.
- Valdebenito, B.
- Caballero, J.
- Riadi, G.
- Riedelsberger, J.
- Martínez, G.
- Ramírez, D.
- Zúñiga, L.
- Sepúlveda, F.V.
- Dreyer, I.
- Janta, M.
- Becker, D.
Pflugers Archiv European Journal of Physiology, 2014, En Prensa, 10.1007/s00424-014-1638-4
Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria
- Torres-Vega, J.J.
- Vásquez-Espinal, A.
- Caballero, J.
- Valenzuela, M.L.
- Alvarez-Thon, L.
- Osorio, E.
- Tiznado, W.
Inorganic Chemistry, 2014, 53 (7), pp 3579–3585
Optimal graph-based and Simplified Molecular Input Line Entry System-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as σ1 receptor ligands
- Quesada-Romero, L.
- Mena-Ulecia, K.
- Zuñiga, M.
- De-la-Torre, P.
- Rossi, D.
- Tiznado, W.
- Collina, S.
- Caballero, J.
Journal of Chemometrics, 2014, 28
Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: The protein kinase case
- Adasme-Carreño, F.
- Muñoz-Gutierrez, C.
- Caballero, J.
- Alzate-Morales, J.H.
Physical Chemistry Chemical Physics, 2014, 16 (27), pp 14047–14058
Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM/GBSA
- Mena-Ulecia, K.
- Vergara-Jaque, A.
- Poblete, H.
- Tiznado, W.
- Caballero, J.
PLoS ONE, 2014, 9 (10)
Synthesis of coumarin derivatives as fluorescent probes for membrane and cell dynamics studies
- García-Beltrán, O.
- Yañez, O.
- Caballero, J.
- Galdámez, A.
- Mena, N.
- Nuñez, M.T.
- Cassels, B.K.
European Journal of Medicinal Chemistry, 2014, 76, pp 79–86
Ultrasound-assisted phase-transfer catalysis method in an aqueous medium to promote the Knoevenagel reaction: Advantages over the conventional and microwave-assisted solvent-free/catalyst-free method Dedicated to the memory of Professor Luis Astudillo Saavedra for his scientific career, support and fraternity.
- De-La-Torre, P.
- Osorio, E.
- Alzate-Morales, J.H.
- Caballero, J.
- Trilleras, J.
- Astudillo-Saavedra, L.
- Brito, I.
- Cárdenas, A.
- Quiroga, J.
- Gutiérrez, M.
Ultrasonics Sonochemistry, 2014, 21 (5), pp 1666–1674
2013 5 publicaciones
3D-QSAR modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor
- Tundidor-Camba, A.
- Caballero, J.
- Coll, D.
Medicinal Chemistry, 2013, 9 (4), pp 560–570
Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations
- Caballero, J.
- Poblete, H.
- Navarro, C.
- Alzate-Morales, J.H.
Journal of Molecular Graphics and Modelling, 2013, 39, pp 71–78
Design, synthesis and cellular dynamics studies in membranes of a new coumarin-based "turn-off" fluorescent probe selective for Fe 2+
- García-Beltrán, O.
- Mena, N.
- Yañez, O.
- Caballero, J.
- Vargas, V.
- Nuñez, M.T.
- Cassels, B.K.
European Journal of Medicinal Chemistry, 2013, 67, pp 60–63
In silico comparison of antimycobacterial natural products with known antituberculosis drugs
- Espinoza-Moraga, M.
- Njuguna, N.M.
- Mugumbate, G.
- Caballero, J.
- Chibale, K.
Journal of Chemical Information and Modeling, 2013, 53 (3), pp 649–660
Protective mechanisms of adenosine 5'-monophosphate in platelet activation and thrombus formation
- Fuentes, E.
- Badimon, L.
- Caballero, J.
- Padró, T.
- Vilahur, G.
- Alarcón, M.
- Pérez, P.
- Palomo, I.
Thrombosis and Haemostasis, 2013, 111 (3), pp 491–507
2012 12 publicaciones
1,3-Dipolar cycloaddition of nitrile imines with α,β-unsaturated lactones, thiolactones and lactams: Synthesis of ring-fused pyrazoles
- Chandanshive, J.Z.
- González, P.B.
- Tiznado, W.
- Bonini, B.F.
- Caballero, J.
- Femoni, C.
- Comes Franchini, M.
Tetrahedron, 2012, 68 (16), pp 3319–3328
1-Benzyl-1,2,3,4-Tetrahydro-β-Carboline as Channel Blocker of N-Methyl-d-Aspartate Receptors
- Espinoza-Moraga, M.
- Caballero, J.
- Gaube, F.
- Winckler, T.
- Santos, L.S.
Chemical Biology and Drug Design, 2012, 79 (4), pp 594–599
A novel class of selective acetylcholinesterase inhibitors: Synthesis and evaluation of (E)-2-(benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles
- De La Torre, P.
- Saavedra, L.A.
- Caballero, J.
- Quiroga, J.
- Alzate-Morales, J.H.
- Cabrera, M.G.
- Trilleras, J.
Molecules, 2012, 17 (10), pp 12072–12085
Docking and quantitative structure-activity relationship studies for imidazo[1,2-a]pyrazines as inhibitors of checkpoint kinase-1
- Caballero, J.
- Zilocchi, S.
- Tiznado, W.
- Collina, S.
Medicinal Chemistry Research, 2012, 21 (8), pp 1912–1920
Models of the pharmacophoric pattern and affinity trend of methyl 2-(aminomethyl)-1-phenylcyclopropane-1-carboxylate derivatives as σ 1 ligands
- Caballero, J.
- Zilocchi, S.
- Tiznado, W.
- Rossi, D.
- Collina, S.
Molecular Simulation, 2012, 38 (3), pp 227–235
Molecular dynamics of protein kinase-inhibitor complexes: A valid structural information
- Caballero, J.
- Alzate-Morales, J.H.
Current Pharmaceutical Design, 2012, 18 (20), pp 2946–2963
Protein kinase inhibitors: Current strategies and future prospects
- Caballero, J.
Current Pharmaceutical Design, 2012, 18 (20), 2851
Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations
- Muñoz, C.
- Adasme, F.
- Alzate-Morales, J.H.
- Vergara-Jaque, A.
- Kniess, T.
- Caballero, J.
Journal of Molecular Graphics and Modelling, 2012, 32, pp 39–48
Study of interaction energies between the PAMAM dendrimer and nonsteroidal anti-inflammatory drug using a distributed computational strategy and experimental analysis by ESI-MS/MS
- Avila-Salas, F.
- Sandoval, C.
- Caballero, J.
- Guiñez-Molinos, S.
- Santos, L.S.
- Cachau, R.E.
- González-Nilo, F.D.
Journal of Physical Chemistry B, 2012, 116 (7), pp 2031–2039
Synthesis, in silico, in vitro, and in vivo investigation of 5-[ 11C]methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2
- Caballero, J.
- Muñoz, C.
- Alzate-Morales, J.H.
- Cunha, S.
- Gano, L.
- Bergmann, R.
- Steinbach, J.
- Kniess, T.
European Journal of Medicinal Chemistry, 2012, 58, pp 272–280
Synthesis of the indolo[2,3-a]quinolizidine ring through the addition of 2-siloxyfurans to imines and intrinsic reaction coordinate calculations
- Mirabal-Gallardo, Y.
- Soriano, M.D.P.C.
- Caballero, J.
- Alzate-Morales, J.
- Simirgiotis, M.J.
- Santos, L.S.
Synthesis, 2012, 44 (1), pp 144–150
The pH sensor of the plant K +-uptake channel KAT1 is built from a sensory cloud rather than from single key amino acids
- González, W.
- Riedelsberger, J.
- Morales-Navarro, S.E.
- Caballero, J.
- Alzate-Morales, J.H.
- González-Nilo, F.D.
- Dreyer, I.
Biochemical Journal, 2012, 442 (1), pp 57–63
2011 7 publicaciones
1,3-dipolar cycloaddition of nitrile imines with cyclic α-β-unsaturated ketones: A regiochemical route to ring-fused pyrazoles
- Chandanshive, J.Z.
- Bonini, B.F.
- Tiznado, W.
- Escobar, C.A.
- Caballero, J.
- Femoni, C.
- Fochi, M.
- Comes Franchini, M.
European Journal of Organic Chemistry, 2011, 2011 (25), pp 4806–4813
Binding Studies and Quantitative Structure-Activity Relationship of 3-Amino-1H-Indazoles as Inhibitors of GSK3β
- Caballero, J.
- Zilocchi, S.
- Tiznado, W.
- Collina, S.
- Rossi, D.
Chemical Biology and Drug Design, 2011, 78 (4), pp 631–641
Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H- pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2- pyridinylamine derivatives as c-Met kinase inhibitors
- Caballero, J.
- Quiliano, M.
- Alzate-Morales, J.H.
- Zimic, M.
- Deharo, E.
Journal of Computer-Aided Molecular Design, 2011, 25 (4), pp 349–369
Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM)
- Fernandez, M.
- Caballero, J.
- Fernandez, L.
- Sarai, A.
Molecular Diversity, 2011, 15 (1), pp 269–289
Identification of a potent and selective ρ1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells
- Rossi, D.
- Pedrali, A.
- Urbano, M.
- Gaggeri, R.
- Serra, M.
- Fernández, L.
- Fernández, M.
- Caballero, J.
- Ronsisvalle, S.
- Prezzavento, O.
- Schepmann, D.
- Wuensch, B.
- Peviani, M.
- Curti, D.
- Azzolina, O.
- Collina, S.
Bioorganic and Medicinal Chemistry, 2011, 19 (21), pp 6210–6224
Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: Analysis of the binding modes and structure-activity relationships of the inhibitors by docking and CoMFA calculations
- Garriga, M.
- Caballero, J.
Chemosphere, 2011, 82 (11), pp 1604–1613
Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: Study of binding mode of diastereomer compounds
- Caballero, J.
- Alzate-Morales, J.H.
- Vergara-Jaque, A.
Journal of Chemical Information and Modeling, 2011, 51 (11), pp 2920–2931
2010 5 publicaciones
3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds
- Caballero, J.
Journal of Molecular Graphics and Modelling, 2010, 29 (3), pp 363–371
Computational study of the interactions between guanine derivatives and cyclin-dependent kinase 2 (CDK2) by CoMFA and QM/MM
- Alzate-Morales, J.
- Caballero, J.
Journal of Chemical Information and Modeling, 2010, 50 (1), pp 110–122
Computational study on the interaction of N1 substituted pyrazole derivatives with B-Raf kinase: An unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site
- Alzate-Morales, J.H.
- Vergara-Jaque, A.
- Caballero, J.
Journal of Chemical Information and Modeling, 2010, 50 (6), pp 1101–1112
Graphical representations of protein sequences for alignment-free com-parative and predictive studies. recognition of protease inhibition pattern from H-depleted molecular graph representation of protease sequences
- Fernandez, M.
- Caballero, J.
- Fernandez, L.
- Sarai, A.
Current Bioinformatics, 2010, 5 (4), pp 241–252
Quantitative structure-activity relationship of organosulphur compounds as Soybean 15-Lipoxygenase inhibitors using CoMFA and CoMSIA
- Caballero, J.
- Fernández, M.
- Coll, D.
Chemical Biology and Drug Design, 2010, 76 (6), pp 511–517
2009 4 publicaciones
A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site
- Alzate-Morales, J.H.
- Caballero, J.
- Gonzalez-Nilo, F.D.
- Contreras, R.
Chemical Physics Letters, 2009, 479 (1), pp 149–155
Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase
- Caballero, J.
- Vergara-Jaque, A.
- Fernández, M.
- Coll, D.
Molecular Diversity, 2009, 13 (4), pp 493–500
Inclusion complexes containing poly(ε-caprolactone)diol and cyclodextrins. Experimental and theoretical studies
- Saldías, C.
- Gargallo, L.
- Sandoval, C.
- Leiva, A.
- Radic, D.
- Caballero, J.
- Saavedra, M.
- González-Nilo, F.D.
Polymer, 2009, 50 (13), pp 2926–2932
Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: Prediction of the binding modes and potency of the inhibitors by docking and ONIOM calculations
- Alzate-Morales, J.H.
- Caballero, J.
- Jague, A.V.
- Nilo, F.D.G.
Journal of Chemical Information and Modeling, 2009, 49 (4), pp 886–899
2008 10 publicaciones
2D Autocorrelation, CoMFA, and CoMSIA modeling of protein tyrosine kinases' inhibition by substituted pyrido[2,3-d]pyrimidine derivatives
- Caballero, J.
- Fernández, M.
- Saavedra, M.
- González-Nilo, F.D.
Bioorganic and Medicinal Chemistry, 2008, 16 (2), pp 810–821
A CoMSIA study on the adenosine kinase inhibition of pyrrolo[2,3-d]pyrimidine nucleoside analogues
- Caballero, J.
- Fernández, M.
- González-Nilo, F.D.
Bioorganic and Medicinal Chemistry, 2008, 16 (9), pp 5103–5108
Artificial neural networks from MATLAB® in medicinal chemistry. Bayesian-regularized genetic neural networks (BRGNN): Application to the prediction of the antagonistic activity against human platelet thrombin receptor (PAR-1)
- Caballero, J.
- Fernández, M.
Current Topics in Medicinal Chemistry, 2008, 8 (18), pp 1580–1605
Classification of conformational stability of protein mutants from 3D pseudo-folding graph representation of protein sequences using support vector machines
- Fernández, M.
- Caballero, J.
- Fernández, L.
- Abreu, J.I.
- Acosta, G.
Proteins: Structure, Function and Genetics, 2008, 70 (1), pp 167–175
Docking and quantitative structure-activity relationship studies for the bisphenylbenzimidazole family of non-nucleoside inhibitors of HIV-1 reverse transcriptase
- Lagos, C.F.
- Caballero, J.
- Gonzalez-Nilo, F.D.
- David Pessoa-Mahana, C.
- Perez-Acle, T.
Chemical Biology and Drug Design, 2008, 72 (5), pp 360–369
Modeling of the inhibition of the intermediate-conductance Ca2+-activated K+ Channel (IKCa1) by some triarylmethanes using quantum chemical properties derived from Ab initio calculations
- Fernández, M.
- Caballero, J.
QSAR and Combinatorial Science, 2008, 27 (7), pp 866–875
Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives using topological autocorrelation interaction matrix and model ensemble averaging
- Fernández, M.
- Fernández, L.
- Caballero, J.
- Abreu, J.I.
- Reyes, G.
Chemical Biology and Drug Design, 2008, 72 (1), pp 65–78
Proteometric modelling of protein conformational stability using amino acid sequence autocorrelation vectors and genetic algorithm-optimised support vector machines
- Fernández, M.
- Fernández, L.
- Sánchez, P.
- Caballero, J.
- Abreu, J.I.
Molecular Simulation, 2008, 34 (9), pp 857–872
Structural requirements of pyrido[2,3-d]pyrimidin-7-one as CDK4/D inhibitors: 2D autocorrelation, CoMFA and CoMSIA analyses
- Caballero, J.
- Fernández, M.
- González-Nilo, F.D.
Bioorganic and Medicinal Chemistry, 2008, 16 (11), pp 6103–6115
Study of the interaction between progesterone and β-cyclodextrin by electrochemical techniques and steered molecular dynamics
- Caballero, J.
- Zamora, C.
- Aguayo, D.
- Yañez, C.
- González-Nilo, F.D.
Journal of Physical Chemistry B, 2008, 112 (33), pp 10194–10201