Simone Albani
Forschungszentrum Jülich
11 Papers
27 Citations
Simone Albani is an academic researcher from Forschungszentrum Jülich. The author has contributed to research in topics: Druggability & Drug design. The author has an hindex of 2, co-authored 5 publications. Previous affiliations of Simone Albani include RWTH Aachen University.
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Papers
Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen
Maria Kuzikov,Elisa Costanzi,Jeanette Reinshagen,Francesca Esposito,Laura Vangeel,Markus Wolf,Bernhard Ellinger,Carsten Claussen,Gerd Geisslinger,Gerd Geisslinger,Angela Corona,Daniela Iaconis,Carmine Talarico,Candida Manelfi,Rolando Cannalire,Giulia Rossetti,Giulia Rossetti,Jonas Gossen,Simone Albani,Francesco Musiani,Katja Herzog,Yang Ye,Barbara Giabbai,Nicola Demitri,Dirk Jochmans,Steven De Jonghe,Jasper Rymenants,Vincenzo Summa,Enzo Tramontano,Andrea R. Beccari,Pieter Leyssen,Paola Storici,Johan Neyts,Philip Gribbon,Andrea Zaliani +34 more
- 11 Mar 2021
TL;DR: In this article, compound repurposing is an important strategy for the identification of effective treatment options against SARS-CoV-2 infection and COVID-19 disease and 3CL-2 main protease (3CL-...
128
Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Elisa Costanzi,Maria Kuzikov,Francesca Esposito,Simone Albani,Nicola Demitri,Barbara Giabbai,Marianna Camasta,Enzo Tramontano,Giulia Rossetti,Giulia Rossetti,Andrea Zaliani,Paola Storici +11 more
TL;DR: In this paper, structural and biochemical characterization of the binding mode of MG-132 to both the main protease of SARS-CoV-2, and to the human Cathepsin-L, suggesting thus an interesting scaffold for the development of doubleinhibitors.
70
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics
Jonas Gossen,Jonas Gossen,Simone Albani,Simone Albani,Anton Hanke,Anton Hanke,Benjamin P. Joseph,Benjamin P. Joseph,Cathrine Bergh,Maria Kuzikov,Elisa Costanzi,Candida Manelfi,Paola Storici,Philip Gribbon,Andrea R. Beccari,Carmine Talarico,Francesca Spyrakis,Erik Lindahl,Erik Lindahl,Andrea Zaliani,Paolo Carloni,Rebecca C. Wade,Rebecca C. Wade,Rebecca C. Wade,Francesco Musiani,Daria B. Kokh,Giulia Rossetti +26 more
- 16 Mar 2021
TL;DR: In this article, Zhang et al. defined the consensus chemical space arising from the multiple conformations of the binding site formed upon ligand binding as a specific structure-based pharmacophore.
55
Identification of inhibitors of SARS-CoV-2 3CL-Pro enzymatic activity using a small molecule in-vitro repurposing screen
Maria Kuzikov,Elisa Costanzi,Jeanette Reinshagen,Francesca Esposito,Laura Vangeel,Markus Wolf,Bernhard Ellinger,Carsten Claussen,Gerd Geisslinger,Gerd Geisslinger,Angela Corona,Daniela Iaconis,Carmine Talarico,Candida Manelfi,Rolando Cannalire,Giulia Rossetti,Giulia Rossetti,Jonas Gossen,Simone Albani,Francesco Musiani,Katja Herzog,Yang Ye,Barbara Giabbai,Nicola Demitri,Dirk Jochmans,Steven De Jonghe,Jasper Rymenants,Vincenzo Summa,Enzo Tramontano,Andrea R. Beccari,Pieter Leyssen,Paola Storici,Johan Neyts,Philip Gribbon,Andrea Zaliani +34 more
TL;DR: The X-ray crystal structure of the complex of myricetin and SARS-Cov-2 3CL-Pro was solved, showing that myricentin is covalently bound to the catalytic Cys145 and therefore inhibiting its enzymatic activity.
29
Towards design of drugs and delivery systems with the Martini coarse-grained model
Lisbeth Ravnkilde Kjølbye,Gilberto P Pereira,Alessio Bartocci,Martina Pannuzzo,Simone Albani,Alessandro Marchetto,Brian Jiménez-García,Juliette Martin,Giulia Rossetti,Marco Cecchini,Sangwook Wu,Luca Monticelli,Paulo C. T. Souza +12 more
TL;DR: In this paper , the authors discuss possible applications of the Martini 3 model in drug discovery and development pipelines and highlight areas for future development and illustrate their view with examples on key areas where Martini could give important contributions such as drugs targeting membrane proteins, cryptic pockets and protein-protein interactions and the development of soft drug delivery systems.