Cite the Following Article
Computational toolbox for the analysis of protein–glycan interactions
Ferran Nieto-Fabregat, Maria Pia Lenza, Angela Marseglia, Cristina Di Carluccio, Antonio Molinaro, Alba Silipo and Roberta Marchetti
Beilstein J. Org. Chem. 2024, 20, 2084–2107.
https://doi.org/10.3762/bjoc.20.180
How to Cite
Nieto-Fabregat, F.; Lenza, M. P.; Marseglia, A.; Di Carluccio, C.; Molinaro, A.; Silipo, A.; Marchetti, R. Beilstein J. Org. Chem. 2024, 20, 2084–2107. doi:10.3762/bjoc.20.180
Download Citation
Citation data can be downloaded as file using the "Download" button or used for copy/paste from the text window
below.
Citation data in RIS format can be imported by all major citation management software, including EndNote,
ProCite, RefWorks, and Zotero.
Presentation Graphic
Picture with graphical abstract, title and authors for social media postings and presentations.
Format: PNG
Size: 11.0 MB
Citations to This Article
Up to 20 of the most recent references are displayed here.
Scholarly Works
- Zhou, X.; Du, H.; Yang, H.; Hu, Y.; Wang, C.; Zhang, M.; Ding, X.; Wang, P. Molecular dynamics simulation in traditional Chinese medicine research: from molecular mechanisms to multiscale validation. Frontiers in chemistry 2026, 14, 1879034. doi:10.3389/fchem.2026.1879034
- Goni, M.; Poyya, J.; T.G., V.; Satyamoorthy, K. Glycan-mediated modulation of cancer metastasis: Mechanisms and therapeutic opportunities. Advances in Cancer Biology - Metastasis 2026, 18, 100197. doi:10.1016/j.adcanc.2026.100197
- Coimbra Pimenta, T.; Xavier Mendes, A.; Rath, R. J.; Aguiar do Nascimento, L.; Pithaih, V.; Bellette, H. F. F.; Grills, E.; Behren, A.; Pires Souto, D. E.; Greene, G. W.; Moulton, S. E.; Da Gama Duarte, J.; M Silva, S. Label-Free and In Situ Glycophenotyping Using a Glycocalyx-Mimetic Electrochemical Transducer. ACS applied materials & interfaces 2026, 18, 33577–33586. doi:10.1021/acsami.6c04290
- Geissler, S.; Sacquin-Mora, S. A Comparative Investigation of the Mannose Binding Interface in DC-SIGN and MRC1 Carbohydrate Recognition Domains with All-Atom Molecular Dynamics Simulations. Biochemistry 2026, 65, 1677–1688. doi:10.1021/acs.biochem.6c00071
- Kearns, F. L. Molecular dynamics simulations of mucins. Methods in enzymology 2026, 732, 265–317. doi:10.1016/bs.mie.2026.03.011
- Luo, Y.; Parmeggiani, F. CLIMBS: Assessing Carbohydrate-Protein Interactions through a Graph Neural Network Classifier Using Synthetic Negative Data. Journal of chemical information and modeling 2026, 66, 6271–6280. doi:10.1021/acs.jcim.6c00126
- Marseglia, A.; Nieto-Fabregat, F.; Di Carluccio, C.; Molinaro, A.; Silipo, A.; Marchetti, R. Bacterial glycoconjugates at the host–microbe interface: how can NMR and computational approaches unlock their secrets?. Rendiconti Lincei. Scienze Fisiche e Naturali 2026, 37, 101–123. doi:10.1007/s12210-026-01405-0
- Yadav, R.; Raut, S. S.; Mishra, A. Revolutionizing Biomolecule Isolation and Characterization: Recent Advancements in Electrophoresis, Chromatography, and Radioactive Techniques. Industrial Microbiology and Biotechnology; Springer Nature Singapore, 2026; pp 467–485. doi:10.1007/978-981-95-5378-5_14
- Geissler, S.; Sacquin-Mora, S. A comparative investigation of the mannose binding interface in DC-SIGN and MRC1 carbohydrate recognition domains with all-atom molecular dynamics simulations. openRxiv 2026. doi:10.64898/2026.01.16.699853
- ALEXANDRA, F. D.; MANGGAU, M. A.; MASSI, M.; LEMAN, Y.; YSRAFIL, Y. COMPUTATIONAL INVESTIGATION OF THE ANTICOAGULANT POTENTIAL OF SARGASSUM SP. BIOACTIVE COMPOUNDS. International Journal of Applied Pharmaceutics 2026, 314–324. doi:10.22159/ijap.2026v18i1.56715
- Perez, S. Integrative Structural Glycobiology: From Molecular Recognition to Dynamic Multivalent Assemblies. Elsevier BV 2026. doi:10.2139/ssrn.7606659
- Davighi, M. G.; Clemente, F.; Morano, A.; Mangiavacchi, F.; Cardona, F.; Goti, A.; Paoli, P.; Morrone, A.; Nieto-Fabregat, F.; Marchetti, R.; Matassini, C. Simultaneous Grafting of 3,4,5-Trihydroxypiperidine Iminosugars Onto Multivalent Scaffolds via Double Reductive Amination Provides New GCase Inhibitors. Chemistry (Weinheim an der Bergstrasse, Germany) 2025, 32, e02436. doi:10.1002/chem.202502436
- Rai, D.; Nieto-Fabregat, F.; Dikshit, R.; Thépaut, M.; Fieschi, F.; Silipo, A.; Kulkarni, S. S. Toward Glycomimetic Immunomodulators: A Synthetic Dissection of Phocaeicola vulgatus Core Oligosaccharides and Their Recognition by DC-SIGN. ACS omega 2025, 10, 51985–52000. doi:10.1021/acsomega.5c09314
- Di Carluccio, C.; Nieto-Fabregat, F.; Cerofolini, L.; Abreu, C.; Padilla-Cortés, L.; Gheorghita, G. R.; Masi, A. A.; Buono, L.; Gumah Adam Ali, M.; Lamprinaki, D.; Molinaro, A.; Juge, N.; Smaldone, G.; Vaněk, O.; Fragai, M.; Marchetti, R.; Silipo, A. Fusobacterium nucleatum Lipopolysaccharides O‑Antigen Defines a Novel Siglec‑7 Binding Epitope. JACS Au 2025, 5, 5367–5380. doi:10.1021/jacsau.5c00810
- Ridelfi, M.; Vezzani, G.; Roscioli, E.; Batani, G.; Boero, E.; Nannini, F.; Marini, E.; Bhaumik, U.; Desalegn, G.; Serpino, O.; Molinaro, A.; Paciello, I.; Mugnaini, C.; De Santi, C.; Maccari, G.; De Rosa, A.; Valensin, S.; Duatti, A.; Di Benedetto, R.; Raso, M. M.; Alfini, R.; Sammicheli, C.; Tavarini, S.; Quigley, C.; Podda, A.; Kabanova, A.; Andreano, E.; Cardamone, D.; Gasperini, G.; Necchi, F.; Pizza, M.; Martin, L. B.; Frenck, R. W.; Grassart, A.; Silipo, A.; Pasetti, M. F.; Berlanda Scorza, F.; Giannelli, C.; Rossi, O.; Micoli, F.; Sala, C.; Rappuoli, R. A multifunctional anti-O-Antigen human monoclonal antibody protects against Shigella sonnei infection in vivo. Proceedings of the National Academy of Sciences of the United States of America 2025, 122, e2426211122. doi:10.1073/pnas.2426211122
- Nieto-Fabregat, F.; Mercogliano, M.; Cangiano, A.; Vitiello, G.; Andretta, E.; Clifton, L. A.; Vanacore, A.; Buono, L.; Campanero-Rhodes, M. A.; Solís, D.; Di Carluccio, C.; Pecoraro, G.; Molinaro, A.; Smaldone, G.; Kim, J.-K.; Kim, D.-H.; Paduano, L.; Di Lorenzo, F.; Silipo, A. Structure of the Lipopolysaccharide from Paenalcaligenes hominis: A Chemical Perspective on Immune Recognition. JACS Au 2025, 5, 3311–3327. doi:10.1021/jacsau.5c00441
- Di Carluccio, C.; Gerpe Amor, T.; Lenza, M. P.; Masi, A. A.; Abreu, C.; Longo, V.; Albano, F.; Nieto-Fabregat, F.; Salvatore, P.; Falco, G.; Santana-Medero, D.; Fragai, M.; van Kooyk, Y.; Molinaro, A.; Valdes-Balbin, Y.; Vaněk, O.; Verez-Bencomo, V.; Marchetti, R.; Chiodo, F.; Silipo, A. Molecular Basis of Siglec‑7 Recognition by Neisseria meningitidis Serogroup Y CPS: Implications for Immune Evasion. JACS Au 2025, 5, 2257–2269. doi:10.1021/jacsau.5c00214
- Di Carluccio, C.; Padilla-Cortés, L.; Tiemblo-Martìn, M.; Gheorghita, G. R.; Oliva, R.; Cerofolini, L.; Masi, A. A.; Abreu, C.; Tseng, H.-K.; Molinaro, A.; Del Vecchio, P.; Vaněk, O.; Lin, C.-C.; Marchetti, R.; Fragai, M.; Silipo, A. Insights into Siglec-7 Binding to Gangliosides: NMR Protein Assignment and the Impact of Ligand Flexibility. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 2025, 12, e2415782. doi:10.1002/advs.202415782
- Li, S.; Ye, F.; Zheng, Y.; Wang, J.; Peng, H.; Zhu, L.; Chen, L.; Yu, T.; Ge, H.; He, J.; Zhang, B.; Wu, J.; Zhang, Z.; Jiang, L.; Chen, G.; Zhao, P.; Lan, K.; Zhao, Z.; Qian, X.; Xu, K.; Du, Y.; Li, H. Dual-Locking the SARS-CoV-2 Spike Trimer: An Amphipathic Molecular "Bolt" Stabilizes Conserved Druggable Interfaces for Coronavirus Inhibition. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 2025, 12, e2417534. doi:10.1002/advs.202417534
- Pia Lenza, M.; Di Carluccio, C.; Nieto-Fabregat, F.; Pirone, L.; Russo, R.; Di Gaetano, S.; Capasso, D.; Stornaiuolo, A.; Iadonisi, A.; Saviano, M.; Marchetti, R.; Pedone, E.; Silipo, A. Structural Insights Into Galectin-3 Recognition of a Selenoglycomimetic. ChemMedChem 2025, 20, e202401005. doi:10.1002/cmdc.202401005