Jans Alzate Morales Química computacional, reactividad enzimática e ingeniería de proteínas, interacción ligando-proteína.

2020 Una publicación
Tetrahydroquinoline-isoxazole/isoxazoline hybrid compounds as potential cholinesterases inhibitors: Synthesis, enzyme inhibition assays, and molecular modeling studies
- Rodríguez Núñez, Y.A.
- Gutíerrez, M.
- Alzate-Morales, J.
- Adasme-Carreño, F.
- Güiza, F.M.
- Bernal, C.C.
- Romero Bohórquez, A.R.
International Journal of Molecular Sciences, 2020, 21 (1), 10.3390/ijms21010005
2019 7 publicaciones
Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study
- Romero, J.O.
- Fernández-Fueyo, E.
- Avila-Salas, F.
- Recabarren, R.
- Alzate-Morales, J.
- Martínez, A.T.
Computational and Structural Biotechnology Journal, 2019, 17, pp 1066–1074
Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd III Complexes with Regular and Mismatched DNA Sequences
- Beltrán-Leiva, M.J.
- Fuenzalida-Valdivia, I.
- Cantero-López, P.
- Bulhoes-Figueira, A.
- Alzate-Morales, J.
- Páez-Hernández, D.
- Arratia-Pérez, R.
Journal of Physical Chemistry B, 2019, 123 (15), pp 3219–3231
Experimental and Theoretical Approaches in the Study of Phenanthroline-Tetrahydroquinolines for Alzheimer's Disease
- Duarte, Y.
- Gutierrez, M.
- Álvarez, R.
- Alzate-Morales, J.H.
- Soto-Delgado, J.
ChemistryOpen, 2019, 8 (5), pp 627–636
Inhibition of key enzymes in the inflammatory pathway by hybrid molecules of terpenes and synthetic drugs: In vitro and in silico studies
- Theoduloz, C.
- Alzate-Morales, J.
- Jiménez-Aspee, F.
- Isla, M.I.
- Alberto, M.R.
- Pertino, M.W.
- Schmeda-Hirschmann, G.
Chemical Biology and Drug Design, 2019, 93 (3), pp 290–299
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
Novel Coumarin-Quinoline Hybrids: Design of Multitarget Compounds for Alzheimer's Disease
- Duarte, Y.
- Fonseca, A.
- Gutiérrez, M.
- Adasme-Carreño, F.
- Muñoz-Gutierrez, C.
- Alzate-Morales, J.
- Santana, L.
- Uriarte, E.
- Álvarez, R.
- Matos, M.J.
ChemistrySelect, 2019, 4 (2), pp 551–558
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 6 publicaciones
Combined molecular modelling and 3D-QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives
- López-Lira, C.
- Alzate-Morales, J.H.
- Paulino, M.
- Mella-Raipán, J.
- Salas, C.O.
- Tapia, R.A.
- Soto-Delgado, J.
Chemical Biology and Drug Design, 2018, 91 (1), pp 29–38
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
Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1,5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies
- Gálvez, J.
- Polo, S.
- Insuasty, B.
- Gutiérrez, M.
- Cáceres, D.
- Alzate-Morales, J.H.
- De-la-Torre, P.
- Quiroga, J.
Computational Biology and Chemistry, 2018, 74, pp 218–229
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
Multiscale Simulations of Clavulanate Inhibition Identify the Reactive Complex in Class A β-Lactamases and Predict the Efficiency of Inhibition
- Fritz, R.A.
- Alzate-Morales, J.H.
- Spencer, J.
- Mulholland, A.J.
- Van Der Kamp, M.W.
Biochemistry, 2018, 57 (26), pp 3560–3563
On the reaction mechanism of the 3,4-dimethoxybenzaldehyde formation from 1-(3',4'-Dimethoxyphenyl)Propene
- Cuesta, S.
- Arias, J.
- Gallegos, F.
- Alzate-Morales, J.
- Meneses, L.
Molecules, 2018, 23 (2), 10.3390/molecules23020412
2017 2 publicaciones
Modeling cooperative effects in halogen-bonded infinite linear chains
- Adasme-Carreño, F.
- Alzate-Morales, J.
- Ireta, J.
Physical Chemistry Chemical Physics, 2017, 19 (28), pp 18529–18538
Ruthenium(II) complexes incorporating carbazole-diazafluorene based bipolar ligands for dye sensitized solar cell applications
- Sivakumar, R.
- Recabarren, R.
- Ramkumar, S.
- Manivel, A.
- Alzate-Morales, J.
- Contreras, D.
- Manidurai, P.
New Journal of Chemistry, 2017, 41 (13), pp 5605–5612
2016 4 publicaciones
Halogen bonding in drug-like molecules: A computational and systematic study of the substituent effect
- Adasme-Carreño, F.
- Muñoz-Gutierrez, C.
- Alzate-Morales, J.H.
RSC Advances, 2016, 6 (66), pp 61837–61847
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
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
Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches
- Recabarren, R.
- Fuenzalida-Valdivia, I.
- Alzate-Morales, J.
Theoretical Chemistry Accounts, 2016, 135 (3), pp 1–12
2015 4 publicaciones
Multiple binding sites in the nicotinic acetylcholine receptors: An opportunity for polypharmacolgy
- Iturriaga-Vásquez, P.
- Alzate-Morales, J.
- Bermudez, I.
- Varas, R.
- Reyes-Parada, M.
Pharmacological Research, 2015, En Prensa, 10.1016/j.phrs.2015.08.018
Similarities between the binding sites of SB-206553 at serotonin type 2 and alpha7 acetylcholine nicotinic receptors: Rationale for its polypharmacological profile
- Möller-Acuña, P.
- Contreras-Riquelme, J.S.
- Rojas-Fuentes, C.
- Nuñez-Vivanco, G.
- Alzate-Morales, J.
- Iturriaga-Vásquez, P.
- Arias, H.R.
- Reyes-Parada, M.
PLoS ONE, 2015, 10 (8), 10.1371/journal.pone.0134444
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
A characterization of the two-step reaction mechanism of phenol decomposition by a Fenton reaction
- Valdés, Cristian
- Alzate-Morales, Jans
- Osorio, Edison
- Villaseñor, Jorge
- Navarro-Retamal, Carlos
Chemical Physics Letters, 2015, 640, pp 16–22
2014 3 publicaciones
Computational study of the complexation of metals ions with poly(amidoamine) PAMAM G0 dendrimers
- Camarada, M.B.
- Zúñiga, M.
- Alzate-Morales, J.
- Santos, L.S.
Chemical Physics Letters, 2014, 616, pp 171–177
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
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 3 publicaciones
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
Neonicotinic analogues: Selective antagonists for α4β2 nicotinic acetylcholine receptors
- Faundez-Parraguez, M.
- Farias-Rabelo, N.
- Gonzalez-Gutierrez, J.P.
- Etcheverry-Berrios, A.
- Alzate-Morales, J.
- Adasme-Carreño, F.
- Varas, R.
- Bermudez, I.
- Iturriaga-Vasquez, P.
Bioorganic and Medicinal Chemistry, 2013, 21 (10), pp 2687–2694
Synthesis of bistetrahydroquinolines as potential anticholinesterasic agents by double diels-alder reactions
- Duarte, Y.
- Gutiérrez, M.
- Astudillo, L.
- Alzate-Morales, J.
- Valdés, N.
Molecules, 2013, 18 (10), pp 12951–12965
2012 6 publicaciones
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
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
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
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 2 publicaciones
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
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 3 publicaciones
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
Selective interaction of lansoprazole and Astemizole with tau polymers: Potential new clinical use in diagnosis of Alzheimer's disease
- Rojo, L.E.
- Alzate-Morales, J.
- Saavedra, I.N.
- Davies, P.
- MacCioni, R.B.
Journal of Alzheimer's Disease, 2010, 19 (2), pp 573–589
2009 2 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
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