A community effort in SARS‐CoV‐2 drug discovery
Schimunek, Johannes; Seidl, Philipp; Elez, Katarina; Hempel, Tim; Le, Tuan; Noé, Frank; Olsson, Simon; Raich, Lluís; Winter, Robin; Gokcan, Hatice;
Molecular Informatics Vol. 43.0, 1.0 2024
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease
Albani, Simone; Costanzi, Elisa; Hoang, Gia Linh; Kuzikov, Maria; Frings, Marcus; Ansari, Narjes; Demitri, Nicola; Nguyen, Toan T; Rizzi, Valerio; Schulz, Jörg B;
Journal of Chemical Information and Modeling 2023
Determination and Kinetic Characterization of a New Potential Inhibitor for AmsI Protein Tyrosine Phosphatase from the Apple Pathogen Erwinia amylovora
Albani, Simone; Polsinelli, Ivan; Mazzei, Luca; Musiani, Francesco; Benini, Stefano;
Molecules Vol. 28.0 , 23.0 2023
Towards design of drugs and delivery systems with the Martini coarse-grained model
Kjølbye, Lisbeth R; Pereira, Gilberto P; Bartocci, Alessio; Pannuzzo, Martina; Albani, Simone; Marchetto, Alessandro; Jiménez-García, Brian; Martin, Juliette; Rossetti, Giulia; Cecchini, Marco;
QRB discovery Vol. 3.0 2022
Sodium channels and local anesthetics–old friends with new perspectives.
Körner, Jannis; Albani, Simone; Sudha Bhagavath Eswaran, Vishal; Röhl, Anna B; Rossetti, Giulia; Lampert, Angelika;
Frontiers in Pharmacology Vol. 13.0 2022
Structural and biochemical analysis of the dual inhibition of MG-132 against SARS-CoV-2 main protease (Mpro/3CLpro) and human cathepsin-L
Costanzi, Elisa; Kuzikov, Maria; Esposito, Francesca; Albani, Simone; Demitri, Nicola; Giabbai, Barbara; Camasta, Marianna; Tramontano, Enzo; Rossetti, Giulia; Zaliani, Andrea;
International journal of molecular sciences Vol. 22.0, 21.0 2021
Identification of inhibitors of SARS-CoV-2 3CL-pro enzymatic activity using a small molecule in vitro repurposing screen
Kuzikov, Maria; Costanzi, Elisa; Reinshagen, Jeanette; Esposito, Francesca; Vangeel, Laura; Wolf, Markus; Ellinger, Bernhard; Claussen, Carsten; Geisslinger, Gerd; Corona, Angela;
ACS pharmacology & translational science Vol. 4.0, 3.0 2021
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics
Gossen, Jonas; Albani, Simone; Hanke, Anton; Joseph, Benjamin P; Bergh, Cathrine; Kuzikov, Maria; Costanzi, Elisa; Manelfi, Candida; Storici, Paola; Gribbon, Philip;
ACS pharmacology & translational science Vol. 4.0, 3.0 2021
Combining different docking engines and consensus strategies to design and validate optimized virtual screening protocols for the SARS-CoV-2 3CL protease
Manelfi, Candida; Gossen, Jonas; Gervasoni, Silvia; Talarico, Carmine; Albani, Simone; Philipp, Benjamin Joseph; Musiani, Francesco; Vistoli, Giulio; Rossetti, Giulia; Beccari, Andrea Rosario;
Molecules Vol. 26.0, 4.0 2021
