Ali-Torres, J.; Marechal, J. D.; Rodriguez-Santiago, L.; Sodupe, M.:
Three Dimensional Models of Cu2+-A beta(1-16) Complexes from Computational Approaches. J Am Chem Soc 2011, 133 (38), 15008-15014.
Ali-Torres, J.; Mirats, A.; Marechal, J. D.; Rodriguez-Santiago, L.; Sodupe, M.:
3D Structures and Redox Potentials of Cu2+-A beta(1-16) Complexes at Different pH: A Computational Study. J Phys Chem B 2014, 118 (18), 4840-4850.
Ali-Torres, J.; Rimola, A.; Rodriguez-Rodriguez, C.; Rodriguez-Santiago, L.; Sodupe, M.:
Insights on the Binding of Thioflavin Derivative Markers to Amyloid-Like Fibril Models from Quantum Chemical Calculations. J Phys Chem B 2013, 117 (22), 6674-6680
Ali-Torres, J.; Rodriguez-Santiago, L.; Sodupe, M.; Rauk, A.:
Structures and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer's Disease: An ab Initio Study. J Phys Chem A 2011, 115 (45), 12523-12530.
Rimola, A.; Ali-Torres, J.; Rodriguez-Rodriguez, C.; Poater, J.; Matito, E.; Sola, M.; Sodupe, M.:
Ab Initio Design of Chelating Ligands Relevant to Alzheimer's Disease: Influence of Metalloaromaticity. J Phys Chem A 2011, 115 (45), 12659-12666.
Rodriguez-Rodriguez, C.; Rimola, A.; Ali-Torres, J.; Sodupe, M.; Gonzalez-Duarte, P.:
In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases. J Comput Aid Mol Des 2011, 25 (1), 21-30.
Rodriguez-Rodriguez, C.; Telpoukhovskaia, M. A.; Ali-Torres, J.; Rodriguez-Santiago, L.; Manso, Y.; Bailey, G. A.; Hidalgo, J.; Sodupe, M.; Orvig, C.:
Thioflavin-based molecular probes for application in Alzheimer's disease: from in silico to in vitro models. Metallomics 2015, 7 (1), 78-87.
Ali-Torres, J.; Dannenberg, J. J.:
The Folding of Acetyl(Ala)(28)NH2 and Acetyl(Ala)(40)NH2 Extended Strand Peptides into Antiparallel beta-Sheets. A Density Functional Theory Study of beta-Sheets with beta-Turns. J Phys Chem B 2012, 116 (48), 14017-14022.
Ali-Torres, J.; Rodriguez-Santiago, L.; Sodupe, M.:
Computational calculations of pK(a) values of imidazole in Cu(II) complexes of biological relevance. Phys Chem Chem Phys 2011, 13 (17), 7852-7861.
Roy, D.; Pohl, G.; Ali-Torres, J.; Marianski, M.; Dannenberg, J. J.:
Density Functional Theory Study of beta-Hairpins in Antiparallel beta-Sheets, a New Classification Based upon H-Bond Topology. Biochemistry-Us 2012, 51 (27), 5387-5393.
Telpoukhovskaia, M. A.; Rodriguez-Rodriguez, C.; Cawthray, J. F.; Scott, L. E.; Page, B. D. G.; Ali-Torres, J.; Sodupe, M.; Bailey, G. A.; Patrick, B. O.; Orvig, C.:
3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents. Metallomics 2014, 6 (2), 249-262.
Plumley, JA.; Ali-Torres, J.; Pohl, G.; Dannenberg, J.J.:
Capping Amyloid β-Sheets of the Tau-Amyloid Structure VQIVYK with Hexapeptides Designed To Arrest Growth. An ONIOM and Density Functional Theory Study. The Journal of Physical Chemistry B, 2014, 118 (12), 3326-3334
Alí-Torres, J.; Mirats, A.; Maréchal, JD.; Rodríguez-Santiago, L.; Sodupe, M.:
Modeling Cu2+-A¿ complexes from computational approaches. AIP Advances 5 (9), 092402.
Rodríguez-Santiago, L.; Alí-Torres, J.; Vidossich, P.; Sodupe, M.:
Coordination properties of a metal chelator clioquinol to Zn 2+ studied by static DFT and ab initio molecular dynamics. Physical Chemistry Chemical Physics 17 (20), 13582-13589.
Rodriguez-Rodriguez, C.; Telpoukhovskaia, MA.; Alí-Torres, J.; Rodríguez-Santiago, L.; Manso, Y.; Bailey, GA.; Hidalgo, J.; Sodupe, M.; Orvig, C.:
Thioflavin-based molecular probes for application in Alzheimer's disease: from in silico to in vitro models. Metallomics 7 (1), 78-87.
A. Orjuela,; F. Núñez-Zarur; and J. Alí-Torres.:
A computational protocol for the calculation of the standard reduction potential of iron complexes: application to Fe2+/3+-Abeta model systems relevant to Alzheimer's disease, RSC Advances, 2022, 12, 24077-24087.
Y. Alvarez-Ricardo; W. Meza-Morales; M.A.Obregón-Mendoza; R.A.Toscano; F. Núñez-Zarur; J. M.Germán-Acacio; N. Puentes-Díaz; J. Alí-Torres; A. Arenaza-Corona; M. T. Ramírez-Apan; D. Morales-Morales; R. G.Enríquez.:
Synthesis, Characterization, Theoretical Studies and Antioxidant and Cytotoxic Evaluation of a Series of Tetrahydrocurcumin (THC)-Benzylated Derivatives. J. Mol. Struct., 2022, 134355.
L. E. Seijas; C. H. Zambrano; V. Rodríguez; J. Alí-Torres; L. Rincón; and F. Javier Torres.:
A theoretical study of the C¿X bond cleavage mediated by Cob(II)aloxime. Molecules, 2022, 27 (21), 7283.
D. Chaparro; Areli Flores-Gaspar; J. Alí-Torres:
Computational design of copper ligands with controlled metal chelating, pharmacokinetics and redox properties for Alzheimer's disease. J. Alzheim. Dis., 2021, 82, 179-193.
A. Orjuela; J. Lakey-Beitia; R. Mojica-Flores; J. Kumar; M. L. Hedge; I. Lans; J. Alí-Torres; K.S. Rao.:
Computational Evaluation of Interaction Between Curcumin Derivatives and Amyloid-beta Monomers and Fibrils. J. Alzheim. Dis., 2021, 82, 321-333.
O. Linares-Anaya; A. Avila-Sorrosa; F. Díaz-Cedillo; L. A. Gil-Ruiz; J. Correa-Basurto; D. Salazar-Mendoza; A. L. Orjuela; J. Alí-Torres; M. T. Ramírez-Apan; D. Morales-Morales.:
Synthesis, Characterization, and Preliminary In Vitro Cytotoxic Evaluation of a Series of 2-Substituted Benzo [d] [1,3] Azoles. Molecules, 2021, 26, 2780.
G. Backman-Blanco; H. Valdés; M. T. Ramírez-Apan; P. Cano-Sanchez; S. Hernandez-Ortega; A.L. Orjuela; J. Alí-Torres; A. Flores-Gaspar; R. Reyes-Martínez; D. Morales-Morales.:
Synthesis of Pt(II) complexes of the type [Pt(1,10-phenanthroline)(SArFn)2] (SArFn = SC6H3-3,4-F2; SC6F4-4-H; SC6F5). Preliminary evaluation of their in vitro anticancer activity. J. Inorg. Biochem., 2020, 211, 111206.
J. C. Cárdenas; L. M. Aguirre-Díaz; J. F. Galindo; J. Ali-Torres; C. Ochoa-Puentes; M. Echeverri; B. Gómez-Lor; M. A. Monge; E. Gutiérrez-Puebla; C. A. Sierra.:
Nature of Color Diversity in Phenylenevinylene-Based Polymorphs¿. Cryst. Grow. Design, 2019, 7, 3913-3922.
M. Ahumedo-Monterrosa; J.F. Galindo; J. Vergara-Lorduy; J. Alí-Torres; R. Vivas-Reyes.:
Molecular Modeling Study of Analogues of Acyl Homoserine Lactones (AHLs) with Anti-Quorum Sensing Activity. J. Molec. Graph. Model., 2019, 86, 113-124.
D. Chaparro; J. Alí-Torres:
Assessment of the Isodesmic Method in the Calculation of Standard Reduction Potential of Copper Complexes. J. Mol. Model., 2017, 23, (283), 1-8 .
L. Pedraza-Gonzalez; J. Charry; W. Quintero; J. Alí-Torres; A. Reyes.:
Fast and Accurate Prediction of Proton Affinities: Revisiting the Extended Koopmans' Theorem for Protons. Phys. Chem. Chem. Phys., 2017, 19, (37), 25324-25333 .
L. Pedraza-Gonzalez; J. Romero; J. Alí-Torres; A. Reyes.:
Prediction of proton affinities of organic molecules with the Any-Particle Molecular-Orbital second-order proton propagator approach. Phys. Chem. Chem. Phys., 2016, 18 (39), 27185-27189.
A. Mirats; J. Alí-Torres; L. Rodríguez-Santiago; M. Sodupe; G. La Penna.:
Stability of transient Cu+-Ab(1-16) species and influence of coordination and peptide configuration on superoxide formation.¿ Theor. Chem. Acc., 2016, 135:75.
A. Mirats; J. Alí-Torres; L. Rodríguez-Santiago; M. Sodupe; G. La Penna.:
Dioxygen activation in Cu-amyloid-b complex.¿ Phys. Chem. Chem. Phys.,2015, 17 (41), 27270-27274.
N. Puentes-Díaz, D. Chaparro,
D. Morales-Morales, A. Flores-Gaspar, J. Ali-Torres.:
Role of Metal Cations of Copper, Iron and Aluminum and Multifunctional Ligands in
Alzheimer¿s Disease: Experimental and Computational Insights¿. ACS Omega, 2023, 8, 5, 4508¿4526.
L.E. Seijas, C.H. Zambrano, R. Almeida, J. Alí-Torres, L. Rincón, F.J. Torres.:
Exploring the Non-Covalent Bonding in Water Clusters. Int. Journ. Mol. Sci., 2023, 24 (6), 5271.
D. Canseco Gonzalez, I. Rodríguez-Victoria, T. Apam-Ramírez, A. Viviano-Posadas, J. Serrano-García, A. Arenaza-Corona, A. Orjuela,
J. Alí-Torres, A. Dorazco-González, D. Morales-Morales.:
Facile, single step synthesis of a series of D-ring ethisterone substituted with 1,4-1,2,3-triazoles. Preliminary evaluation of their cytotoxic activities. ChemMedChem, 2023, e202200659-
e202200659.
D. Canseco Gonzalez, I. Rodríguez-Victoria, T. Apam-Ramírez, A. Viviano-Posadas, J. Serrano-García, A. Arenaza-Corona, A. Orjuela,
J. Alí-Torres, A. Dorazco-González, D. Morales-Morales.:
Front cover: Facile, single step synthesis of a series of D-ring ethisterone substituted with 1,4-1,2,3-triazoles. Preliminary evaluation of their cytotoxic activities. ChemMedChem, 2023, e202200659-e202200659.
R. López-Sánchez, J. Pioquinto-Mendoza, L. González-Sebastián, R. Alfredo Toscano, M. Flores-Alamo, M. Ramírez-Apan, A. Orjuela, J. Alí-Torres, D. Morales-Morales.:
Synthesis and preliminary in vitro cytotoxic activity of Pd(II) complexes including Salen- or Salphen-Ligands. Inorganica Chimica Acta, 2023, 550, 121450.
N. Puentes-Díaz, D. Chaparro, D. Morales-Morales, J. Alí-Torres, A. Flores-Gaspar.:
Pincer Ligands as Multifunctional Agents for Alzheimer¿s Copper Dysregulation and Oxidative Stress: A Computational Evaluation. ChemPlusChem, 2023, 88 (12), e202300405.
N. Puentes-Díaz, D. Chaparro, V. Reyes-Marquez, D. Morales-Morales, A. Flores-Gaspar, J. Alí-Torres.:
Computational evaluation of the potential pharmacological activity of salen-type ligands in Alzheimer¿s disease. J. Alzh. Dis., 2024, 1-14.
A. Gonzalez-Oñate, J. Alí-Torres, R. Quevedo.:
The role of non-covalent interactions in 4-hydroxybenzylamine macrocyclisation: computational and synthetic evidence. Advances, 2024,14 (6), 3691-3697.
Puello-Silva, J. Alí-Torres, J.:
Computational 3D Models of Fe2+/3+-A¿1¿42 Complexes Associated with Alzheimer¿s Disease, The Journal of Physical Chemistry B 2024 128 (29), 7022-7032.
David Morales-Morales, Arturo Sánchez-Mora, Edwin Briñez, Alejandro Pico, Lucero González-Sebastián, Antonio Cruz-Navarrro, Antonino Arenaza-Corona, Nicolás Puentes-Díaz, Jorge Alí-Torres, Viviana Reyes-Márquez:
Synthesis of para-Acetylated Functionalized Ni(II)-POCOP Pincer Complexes and Their Cytotoxicity Evaluation Against Human Cancer Cell Lines. Chemisty and Biodiversity, 2024, e202400995.
