Modelado Molecular de Sistemas de Interés Biológico

Somos un grupo que nos dedicamos al estudio diversos sistemas de interés biológico por técnicas de simulación computacional. En particular estudiamos macromoléculas biológicas, su interacción con otras y/o con moléculas pequeñas.

Estudios teóricos y espectroscópicos de la activación de pequeñas moléculas oxigenadas por complejos biomiméticos de metaloenzimas.

Técnicas empleadas

Simulaciones de dinámica molecular, docking, simulaciones híbridas QM-MM, realidad virtual, modelado estructural.

Director del grupo

Sede CCT-Rosario

moreno@iquir-conicet.gov.ar

Tel.: +54 341 5288779

Laboratorio Int.: 810

Publicaciones seleccionadas

Ono, A. Cmolik, C. R. Bethel, Y. Ishii, S. I. Drusin, D. M. Moreno, A. J. Vila, R. A. Bonomo, M. F. Mojica. “The interaction of the azetidine thiazole side chain with the active site loop (ASL) 3 drives the evolution of IMP metallo-β-lactamase against tebipenem” Antimicrob. Agents Chemother., 2024. 0:e00687-24. https://doi.org/10.1128/aac.00687-24

Dali, F. Sebastiani, T. Gabler, G. Frattini, D. M. Moreno, D. A. Estrin, M. Becucci, Hofbauer, G. Smulevich*. “Proximal ligand tunes active site structure and reactivity in bacterial L. monocytogenes coproheme ferrochelatase” Spectrochimica  Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, Volume 313, https://doi.org/10.1016/j.saa.2024.124120

Villamil, M. A. Rossi, M. F. Mojica, P. Hinchliffe, V. Martínez, Valerie Castillo, C. Saiz, C. Banchio, M. A. Macías, J. Spencer, R. A. Bonomo, A. Vila,* D. M. Moreno,* and G. Mahler*. “Rational Design of Benzobisheterocycle Metallo-β-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes” of Medicinal Chemistry, 2024, https://doi.org/10.1021/acs.jmedchem.3c02209

Ono, M. F. Mojica*, C. R. Bethel, Y. Ishii, S. I. Drusin, D. M. Moreno, A. J. Vila and A. Bonomo* “Structural role of K224 in taniborbactam inhibition of NDM-1”, Antimicrob. Agents Chemother., 2024, 68:e01332-23, https://doi.org/10.1128/aac.01332-23

I. Drusin, C. Le Terrier, L. Poirel, R. A. Bonomo, A. J. Vila*, D. M. Moreno* “Structural basis of metallo-β-lactamase resistance to taniborbactam”, Antimicrob. Agents Chemother., 2023, 68:e01168-23, https://doi.org/10.1128/aac.01168-23

Cordisco, M. I. Zanor, D. M. Moreno and D. O. Serra “Selective inhibition of the amyloid matrix of Escherichia coli biofilms by a bifunctional microbial metabolite”, npj Biofilms and Microbiomes, 2023, 9, Article number: 81 https://doi.org/10.1038/s41522-023-00449-6

Cortés Rodríguez, F. Dualde, P. Massiot, G.o Frattini, D. M. Moreno and L. A. Abriata* “Updates on moleculARweb, the Swiss Portal for Chemistry and Structural Biology Education Using Augmented and now also Virtual Reality”, Chimia, 2023, 77, 264–265 https://doi.org/10.2533/chimia.2023.264

A. Colque et al. Longitudinal Evolution of the Pseudomonas-Derived Cephalosporinase (PDC) Structure and Activity in a Cystic Fibrosis Patient Treated with b-Lactams, mBio, 2022, https://doi.org/10.1128/mbio.01663-22

Richezzi, J. Ferreyra, J. Puzzolo, L. Milesi, C. M. Palopoli, D. M. Moreno, C. Hureau, S. R. Signorella. “Versatile Activity of a Copper(II) Complex Bearing a N4-Tetradentate Schiff Base Ligand with Reduced Oxygen Species” European Journal of Inorganic Chemistry, 2022, e202101042 https://doi.org/10.1002/ejic.202101042

Hinchliffe, D. M. Moreno, M. A. Rossi, M. F. Mojica, V. Martinez, Valentina Villamil, B. Spellberg, G. L. Drusano, C. Banchio, G. Mahler, R. A. Bonomo, A. J. Vila, and J. Spencer, “2‑Mercaptomethyl Thiazolidines (MMTZs) Inhibit All Metallo-β-2 Lactamase Classes by Maintaining a Conserved Binding Mode”, ACS Infect. Dis., 2021, 7, 9, 2697–2706 https://doi.org/10.1021/acsinfecdis.1c00194

Cortés Rodríguez, G. Frattini, L. F. Krapp, H. Martinez-Hung, D. M. Moreno, M. Roldán, J. Salomón, L. Stemkoski, S. Traeger, M. Dal Peraro, and L. A. Abriata, “MoleculARweb: A Web Site for Chemistry and Structural Biology Education through Interactive Augmented Reality out of the Box in Commodity Devices” J. Chem. Educ., 2021, 98, 7, 2243–2255 https://doi.org/10.1021/acs.jchemed.1c00179

A. Rossi, V. Martinez, P. Hinchliffe, M. F. Mojica, V. Castillo, D, M. Moreno, R, Smith, B,d Spellberg, G, L. Drusano, C, Banchio, R, A. Bonomo, J, Spencer, A. J. Vila* and G. Mahler*, 2-Mercaptomethyl-thiazolidines use conserved aromatic–S interactions to achieve broad-range inhibition of metallo-β-lactamases†, Chem. Sci., 2021, 12, 2898–2908 https://doi.org/10.1039/D0SC05172A

A.M.L. Rojas, S.I. Drusin, U. Chorostecki, J.L. Mateos, B.Moro, N.G. Bologna, E. G. Bresso, A. Schapire, R.M. Rasia, D.M. Moreno, and J.F. Palatnik, “Identification of key sequence features required for microRNA biogenesis in plants” Nature Comm., 2020, 11:5320 https://doi.org/10.1038/s41467-020-19129  

I. Osella, M. O. Salazar, M. D. Gamarra, D. M. Moreno, F. Lambertucci, D. E. Frances, R. L. E. Furlan. “Arylsulfonyl histamine derivatives as powerful and selective α-glucosidase inhibitors†” RSC Med. Chem., 2020, 11, 518-527 https://doi.org/10.1039/C9MD00559E

S I. Drusin, R M.  Rasia, D. M. Moreno* “Study of the role of Mg²⁺ in dsRNA processing mechanism by bacterial RNase III through QM/MM simulations” Journal of Biological Inorganic Chemistry, 2020, 25, 89–98 https://doi.org/10.1007/s00775-019-01741-7  

L. Puzzolo, S. I. Drusin, V. A. Daier, S. Signorella and  Diego M. Moreno* “Using theoretical calculations to predict the redox potential of mononuclear manganese complexes”, New J. Chem, 2018, 42, 14827-14831 https://doi.org/10.1039/C8NJ03254H

J. González, C. Stival, J. L. Puzzolo, D. M. Moreno, and A. J. Vila. “Mechanisms of Resistance Shaping Substrate Selectivity in a Broad-Spectrum Metallo-β-Lactamase”. Antimicrob. Agents Chemother., 2018; 62:4 https://doi.org/10.1128/AAC.02079-17

M.N. Lisa, A.R. Palacios, M. Aitha, M.M. González, Diego M. Moreno, Michael W. Crowder, Robert A. Bonomo, James  Spencer, David L. Tierney, , Leticia I. Llarrull and Alejandro J. Vila., “A General Reaction Mechanism for Ca arbapenem Hydrolysis by Mono‐ and Binuclear Metallo-β‐lactamases.”, Nature Comm., 2017, 8:538, https://doi.org/10.1038/s41467-017-00601-9  

Morán-Barrio, M.N. Lisa, N. Larrieux, S. I. Drusin, A. M. Viale, D. M. Moreno, A. Buschiazzo and A. J. Vila. “Crystal Structure Of The Metallo-Beta-Lactamase GOB In The 2 Periplasmic Di-Zinc Form Reveals An Unusual Metal Site” Antimicrobial Agents and Chemotherapy, 2016, 60 (10), 6013-6022 https://doi.org/10.1128/AAC.01067-16

A. Daier, E. Rivière, S. Mallet-Ladeira, D. M. Moreno, C. Hureau and S. R. Signorella. “Synthesis, Characterization and Catalytic activity of Imidazolate-Bridged and Schiff-Base Dinuclear Complexes as Models of Cu,Zn-SOD. A Comparative Study.” J. Inorg. Biochem., 2016, 163, 162-175. https://doi.org/10.1016/j.jinorgbio.2016.07.008

Demicheli, D. M. Moreno, G. E. Jara, . Lima, S. Carballal, N. Ríos, C. Batthyany, Ferrer-Sueta, C. Quijano, D. A. Estrin, M. A. Martí and R. Radi. “Mechanism of the Reaction of human Mn-Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine-34”. Biochemistry, 2016, 55 (24), 3403–3417 https://doi.org/10.1021/acs.biochem.6b00045

I. Drusin, I. P. Suarez, D. F. Gauto, R M. Rasia and D. M. Moreno* “dsRNA-protein interactions studied by molecular dynamics techniques. Unravelling dsRNA recognition by DCL1.” Arch. Biochem. Biophys. 2016, 596, 118-125. https://doi.org/10.1016/j.abb.2016.03.013