Publicaciones

Artículos Científicos

1. Gutierrez M. Alzate J. Astudillo L. Caballero J. Synthesis and in silico analysis of the quantitative structure-activity relationship of heteroaryl-acrylonitriles as AChE inhibitors. JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS. 2016.


2. Adasme F. Muñoz C. Caballero J. Alzate J. Performance of The MMGBSA Scoring Using a Binding Site Hydrogen Bond Network Based Frame Selection: The Protein Kinase Case. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2014.


3. De La Torre P. Osorio E. Alzate J. Caballero J. Trilleras J. Astudillo L. Astudillo L. Brito I. Zárate A. Quiroga J. Gutierrez M. 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.. ULTRASONICS SONOCHEMISTRY. 2014.


4. Caballero J. Alzate J. Poblete H. Navarro C. Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations. JOURNAL OF MOLECULAR GRAPHICS. 2013.


5. Caballero J. Alzate J. Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations. JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. 2013.


6. Astudillo L. Caballero J. Alzate J. Gutierrez M. De La Torre P. Quiroga J. Trilleras J. A novel class of selective acetylcholinesterase inhibitors: Synthesis and evaluation of (E)-2-(benzo(d)thiazol-2-yl)-3-heteroarylacrylonitriles. MOLECULES. 2012.


7. Caballero J. Alzate J. Muñoz C. Kniess T. Cuhna S. Gano L. Bergmann R. Steinbach J. Synthesis, in silico, in vitro, and in vivo investigation of 5-(11C) methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2012.


8. Alzate J. Caballero J. Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations. JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. 2012.


9. Alzate J. Caballero J. Vergara A. Muñoz C. Adasme F. Kniess T. Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations.. JOURNAL OF MOLECULAR GRAPHICS. 2012.


10. Caballero J. Alzate J. Silva L. Soriano M. Mirabal-Gallardo Y. Simirgiotis M. Synthesis of the Indolo(2,3-a)quinolizidine Ring through the Addition of 2-Siloxyfurans to Imines and Intrinsic Reaction Coordinate Calculations. SYNTHESIS-STUTTGART. 2012.


11. Gonzalez W. Caballero J. Alzate J. Gonzalez F. Dreyer I. Morales S. Dreyer I. Riedelsberger J. The pH sensor of the plant K uptake channel KAT1 is built of a sensory cloud rather than of single key amino acids. BIOCHEMICAL JOURNAL. 2012.


12. Alzate J. Caballero J. Molecular Dynamics of Protein Kinase-Inhibitor Complexes: A Valid Structural Information. CURRENT PHARMACEUTICAL DESIGN. 2012.


13. Caballero J. Alzate J. Vergara A. Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QMMM, and fragment-based de novo design: Study of binding mode of diastereomer compounds. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2011.


14. Caballero J. Alzate J. Quiliano M. Zimic M. Deharo E. 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. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 2011.


15. Alzate J. Caballero J. Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QMMM. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2010.


16. Alzate J. Caballero J. Vergara A. 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. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2010.


17. Alzate J. Caballero J. González-Nilo F. Contreras R. A computational ONIOM model for the description of the H-bond interactions. CHEMICAL PHYSICS LETTERS. 2009.


18. Alzate J. Caballero J. Vergara A. González F. 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. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2009.


19. Caballero J. Is it reliable to use common molecular docking methods for comparing the binding affinities of enantiomer pairs for their protein target?. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2016.


20. Gutierrez M. Caballero J. Astudillo L. Crystal structure of (E)-2-(benzo(d)thiazol-2-yl)-3-(pyridin-3-yl)acrylonitrile). ZEITSCHRIFT FUR KRISTALLOGRAPHIE - NEW CRYSTAL STRUCTURES. 2016.


21. Caballero J. Structural and affinity determinants in the interaction between alcohol acyltransferase from F. x ananassa and several alcohol substrates: A computational study. PLOS ONE. 2016.


22. Caballero J. Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers. BIOORGANIC AND MEDICINAL CHEMISTRY. 2015.


23. Caballero J. Study of the differential activity of thrombin inhibitors using docking, QSAR, molecular dynamics, and MM-GBSA. PLOS ONE. 2015.


24. Caballero J. New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function. JOURNAL OF MOLECULAR MODELING. 2015.


25. De La Torre P. Rossi D. Caballero J. Optimal graph-based and simplified molecular input line entry system-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as sigma 1 receptor ligands. JOURNAL OF CHEMOMETRICS. 2015.


26. Gonzalez W. Caballero J. Riadi G. Zuñiga L. Dreyer I. K2P channels in plants and animals. PFLUGERS ARCHIV-EUROPEAN JOURNAL OF PHYSIOLOGY. 2015.


27. Caballero J. Understanding the Comparative Molecular Field Analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors. JOURNAL OF MOLECULAR MODELING. 2015.


28. Caballero J. Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers.. BIOORGANIC CHEMISTRY. 2015.


29. Caballero J. Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers.. BIOORGANIC CHEMISTRY. 2015.


30. Caballero J. Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2015.


31. Caballero J. Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers.. BIOORGANIC CHEMISTRY. 2015.


32. Fuentes E. Fuentes E. Caballero J. Alarcón M. Rojas A. Palomo I. Chlorogenic Acid Inhibits Human Platelet Activation and Thrombus Formation. PLOS ONE. 2014.


33. Vergara A. Poblete H. Caballero J. Tiznado W. Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM-GBSA. PLOS ONE. 2014.


34. Caballero J. Insights into the interactions between maleimide derivates and GSK3B combining molecular docking and QSAR. PLOS ONE. 2014.


35. Caballero J. Synthesis of coumarin derivatives as fluorescent probes for membrane and cell dynamics studies. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2014.


36. Fuentes E. Pereira J. Mezzano D. Alarcón M. Caballero J. Palomo I. Inhibition of platelet activation and thrombus formation by adenosine and inosine: studies on their relative contribution and molecular modeling. PLOS ONE. 2014.


37. Fuentes E. Badimon L. Caballero J. Padro T. Vilahur G. Alarcón M. Pérez P. Palomo I. Protective mechanisms of adenosine 5-monophosphate in platelet activation and thrombus formation. THROMBOSIS AND HAEMOSTASIS. 2014.


38. Caballero J. A coumarinylaldoxime as a specific sensor for Cu2 and its biological application. TETRAHEDRON LETTERS. 2014.


39. Caballero J. Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3 -upbeta B. MOLECULAR DIVERSITY. 2014.


40. Caballero J. Easy identification of residues involved on structural differences between nonphosphorylated and phosphorylated cdk2cyclin a complexes using two-dimensional networks. MOLECULAR INFORMATICS. 2014.


41. Caballero J. Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria. INORGANIC CHEMISTRY. 2014.


42. Caballero J. Espinoza M. Njuguna N. Mugumbate G. Chibale K. In silico comparison of antimycobacterial natural products with known antituberculosis drugs. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2013.


43. Caballero J. Tundidor A. Coll D. 3D-QSAR modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor. MEDICINAL CHEMISTRY. 2013.


44. Caballero J. Design, synthesis and cellular dynamics studies in membranes of a new coumarin-based turn-off fluorescent probe selective for Fe 2 plus. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2013.


45. Caballero J. Silva L. Gonzalez F. Study of Interaction Energies Between PAMAM Dendrimer and non-Steroidal anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS. JOURNAL OF PHYSICAL CHEMISTRY B. 2012.


46. Caballero J. Silva L. 1-Benzyl-1,2,3,4-Tetrahydro-beta-Carboline as Channel Blocker of N-Methyl-D-Aspartate Receptors. CHEMICAL BIOLOGY & DRUG DESIGN. 2012.


47. Caballero J. Docking and quantitative structure-activity relationship studies for imidazo 1,2-a pyrazines as inhibitors of Checkpoint Kinase-1.. MEDICINAL CHEMISTRY RESEARCH. 2012.


48. Caballero J. Protein kinase inhibitors: current strategies and future prospects. CURRENT PHARMACEUTICAL DESIGN. 2012.


49. Caballero J. 1,3-Dipolar cycloaddition of nitrile imines with alpha-beta-unsaturated lactones, thiolactones and lactams: Synthesis of ring-fused pyrazoles.. TETRAHEDRON. 2012.


50. Caballero J. Models of the pharmacophoric pattern and affinity trend of methyl 2-(aminomethyl)-1-phenylcyclopropane-1-carboxylate derivatives as alpha1 ligands.. MOLECULAR SIMULATION. 2012.


51. Caballero J. Zilocchi S. Tiznado W. Collina S. Rossi D. Binding studies and quantitative structure-activity relationship of 3-amino-1H-indazoles as inhibitors of GSK3beta. CHEMICAL BIOLOGY & DRUG DESIGN. 2011.


52. Caballero J. Collina S. Rossi D. Fernandez M. Fernandez L. Pedrali A. Urbano M. Gaggeri R. Serra M. Ronsisvalle S. Prezzavento O. Schepmann D. Wuensch B. Curti D. Azollina O. Identification of a potent and selective alpha1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells.. BIOORGANIC CHEMISTRY. 2011.


53. Caballero J. Identification of a potent and selective p1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells. BIOORGANIC AND MEDICINAL CHEMISTRY. 2011.


54. Caballero J. Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM). MOLECULAR DIVERSITY. 2011.


55. Caballero J. Chandanshive J. Bonini B. Escobar C. Femoni C. Fochi M. Franchini M. 1,3-Dipolar cycloaddition of nitrile imines with alpha-beta-unsaturated cyclic enones. A regiochemical route to ring-fused pyrazoles. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY. 2011.


56. Caballero J. Garriga M. 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. CHEMOSPHERE. 2011.


57. Caballero J. Quantitative Structure-Activity Relationship of Organosulfur Compounds as Soybean 15-Lipoxygenase Inhibitors Using CoMFA and CoMSIA.. CHEMICAL BIOLOGY & DRUG DESIGN. 2010.


58. Caballero J. 3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds. JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. 2010.


59. Caballero J. 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. CURRENT BIOINFORMATICS. 2010.


60. Caballero J. Inclusion complexes containing poly(e-caprolactone)diol and cyclodextrins. Experimental and theoretical studies. POLYMER. 2009.


61. Caballero J. Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase. MOLECULAR DIVERSITY. 2009.


62. Fuentes E. Palomo I. Caballero J. Computational study of the binding orientation and affinity of PPARy agonists: Inclusion of ligand-induced fit by cross-docking. RSC ADVANCES. 2016.


63. Caballero J. The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2016.

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Documentos