Publications

2024

A Parise, A Magistrato Assessing the mechanism of Fast-Cycling Cancer-associated Mutations of Rac1 small Rho GTPase. Protein Science DOI:10.1002/pro.4939 (2024).

S Rinaldi, E Moroni, R Rozza, A Magistrato Frontiers and Challenges of Computing ncRNAs Biogenesis, Function and Modulation. Journal of Chemical Theory and Computation 20 (3), 993–1018 (2024).

2023

J Aupič, J Borišek, SM Fica, WP Galej, A Magistrato Monovalent metal ion binding promotes the first transesterification reaction in the spliceosome. Nature Communications 14 (1), 8482 (2023).

R Rozza, P Janoš, A Magistrato Assessing the Binding Mode of a Splicing Modulator Stimulating Pre-mRNA Binding to the Plastic U2AF2 Splicing Factor. Journal of Chemical Information and Modeling 63 (23), 7508-7517 (2023).

V Scalcon, R Bonsignore, J Aupič, S R Thomas, A Folda, A A Heidecker, A Pöthig, A Magistrato, A Casini, M P Rigobello Exploring the Anticancer Activity of Tamoxifen-Based Metal Complexes Targeting Mitochondria. Journal of Medicinal Chemistry 66 (14), 9823-9841, (2023).

A Spinello, P Janoš, R Rozza, A Magistrato Cancer-related mutations alter RNA-driven functional cross-talk underlying premature-messenger RNA recognition by splicing factor SF3B. The Journal of Physical Chemistry Letters 14 (27), 6263-6269 (2023).

SN Agrò, R Rozza, S Movilla, J Aupič, A Magistrato Molecular Dynamics Simulations Elucidate the Molecular Basis of Pre-mRNA Translocation by the Prp2 Spliceosomal Helicase. Journal of Chemical Information and Modeling 63 (13), 4180-4189 (2023).

R Rozza, P Janoš, A Magistrato Monovalent Ionic Atmosphere Modulates the Selection of Suboptimal RNA Sequences by Splicing Factors’ RNA Recognition Motifs. Journal of Chemical Information and Modeling 63 (10), 3086-3093 (2023).

J Borišek, J Aupič, A Magistrato Establishing the catalytic and regulatory mechanism of RNA‐based machineries. Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (3), e1643 (2023).

S M Núñez, M Roca, V Moliner, A Magistrato Molecular Basis of RNA-Driven ATP Hydrolysis in DExH-Box Helicases. Journal of the American Chemical Society 145 (12), 6691-6701 (2023).

S Gobbi, S Martini, R Rozza, A Spinello, J Caciolla, A Rampa, F Belluti, N Zaffaroni, A Magistrato, A Bisi Switching from Aromatase Inhibitors to Dual Targeting Flavonoid-Based Compounds for Breast Cancer Treatment. Molecules 28 (7), 3047 (2023).

2022

R Rozza, A Saltalamacchia, C Orrico, P Janoš, A Magistrato All-atom simulations elucidate the impact of U2AF2 cancer-associated mutations on pre-mRNA recognition. Journal of Chemical Information and Modeling 62 (24), 6691-6703 (2022).

R Rozza, P Janoš, A Spinello, A Magistrato Role of computational and structural biology in the development of small-molecule modulators of the spliceosome. Expert Opinion on Drug Discovery 17 (10), 1095-1109 (2022).

Z Qasem, M Pavlin, I Ritacco, M Y Avivi, S Meron, M Hirsch, YShenberger, L Gevorkyan-Airapetov, A Magistrato, S Ruthstein Disrupting Cu trafficking as a potential therapy for cancer. Frontiers in molecular biosciences 9, 1140 (2022).

J Aupič, F Lapenta, P Janoš, A Magistrato Intrinsically disordered ectodomain modulates ion permeation through a metal transporter. Proceedings of the National Academy of Sciences 119 (48) (2022).

P Janoš, A Magistrato Role of Monovalent Ions in the NKCC1 Inhibition Mechanism Revealed through Molecular Simulations. International Journal of Molecular Sciences 23 (23), 15439 (2022).

J Caciolla, S Martini, A Spinello, F Belluti, A Bisi, N Zaffaroni, A Magistrato, S. Gobbi Single-digit nanomolar inhibitors lock the aromatase active site via a dualsteric targeting strategy. European Journal of Medicinal Chemistry 244, 114802 (2022).

Janoš, P., Aupič, J., Ruthstein, S. & Magistrato, A. The conformational plasticity of the selectivity filter methionines controls the in-cell Cu(I) uptake through the CTR1 transporter. QRB Discovery 3, E3 (2022).

Pirc, K. et al. An oomycete NLP cytolysin forms transient small pores in lipid membranes. Sci. Adv. 8, (2022).

Walke, G., Aupič J., Kashoua, H., Janoš, P., Meron, S., Shenberger, Y., Qasem,
Z., Gevorkyan-Airapetov, L., Magistrato, A. & Ruthstein, S. Dynamical interplay between the human high
affinity copper transporter hCtr1 and its cognate metal ion. Biophys. J. 121, 1194-1204 (2022).

2021

Borišek, J., Spinello, A. & Magistrato, A. Molecular Basis of SARS-CoV-2 Nsp1-Induced Immune Translational Shutdown as Revealed by All-Atom Simulations. J. Phys. Chem. Lett. 12, 11745–11750 (2021).

Caciolla, J. et al. Balanced dual acting compounds targeting aromatase and estrogen receptor α as an emerging therapeutic opportunity to counteract estrogen responsive breast cancer. Eur. J. Med. Chem. 224, (2021).

Ritacco, I. et al. Spontaneous Production of Ultrastable Reactive Oxygen Species on Titanium Oxide Surfaces Modified with Organic Ligands. Adv. Mater. Interfaces 8, (2021).

Spinello, A., Saltalamacchia, A., Borišek, J. & Magistrato, A. Allosteric Cross-Talk among Spike’s Receptor-Binding Domain Mutations of the SARS-CoV-2 South African Variant Triggers an Effective Hijacking of Human Cell Receptor. J. Phys. Chem. Lett. 12, 5987–5993 (2021).

Laporte, S. & Magistrato, A. Deciphering the Molecular Terms of Arp2/3 Allosteric Regulation from All-Atom Simulations and Dynamical Network Theory. J. Phys. Chem. Lett. 12, 5384–5389 (2021).

Palermo, G., Spinello, A., Saha, A. & Magistrato, A. Frontiers of metal-coordinating drug design. Expert Opin. Drug Discov. 16, 497–511 (2021).

Xu, J. et al. Molecular Mechanisms of the Blockage of Glioblastoma Motility. J. Chem. Inf. Model. 61, 2967–2980 (2021).

Pirc, K. et al. Nep1-like proteins as a target for plant pathogen control. PLoS Pathog. 17, (2021).

Denish, P. R. et al. Discovery of a natural cyan blue: A unique food-sourced anthocyanin could replace synthetic brilliant blue. Sci. Adv. 7, (2021).

Janoš, P., Spinello, A. & Magistrato, A. All-atom simulations to studying metallodrugs/target interactions. Curr. Opin. Chem. Biol. 61, 1–8 (2021).

Borišek, J. & Magistrato, A. An Expanded Two-Zn2+-Ion Motif Orchestrates Pre-mRNA Maturation in the 3′-End Processing Endonuclease Machinery. ACS Catal. 11, 4319–4326 (2021).

Spinello, A., Borišek, J., Pavlin, M., Janoš, P. & Magistrato, A. Computing Metal-Binding Proteins for Therapeutic Benefit. ChemMedChem 16, 2034–2049 (2021).

Spinello, A., Borišek, J., Malcovati, L. & Magistrato, A. Investigating the molecular mechanism of h3b‐8800: A splicing modulator inducing preferential lethality in spliceosome‐mutant cancers. Int. J. Mol. Sci. 22, (2021).