Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on the hTRPM8 Channel

por Talarico, Carmine, Gervasoni, Silvia, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Publicado en Int J Mol Sci (2020)

SARS-CoV-2 Entry Inhibitors: Small Molecules and Peptides Targeting Virus or Host Cells

por Cannalire, Rolando, Stefanelli, Irina, Cerchia, Carmen, Beccari, Andrea R., Pelliccia, Sveva, Summa, Vincenzo
Publicado en Int J Mol Sci (2020)

Targeting SARS-CoV-2 Proteases and Polymerase for COVID-19 Treatment: State of the Art and Future Opportunities

por Cannalire, Rolando, Cerchia, Carmen, Beccari, Andrea R., Di Leva, Francesco Saverio, Summa, Vincenzo
Publicado en J Med Chem (2020)

Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

por Grottesi, Alessandro, Bešker, Neva, Emerson, Andrew, Manelfi, Candida, Beccari, Andrea R., Frigerio, Francesco, Lindahl, Erik, Cerchia, Carmen, Talarico, Carmine
Publicado en Int J Mol Sci (2020)

Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein

por Borocci, Stefano, Cerchia, Carmen, Grottesi, Alessandro, Sanna, Nico, Prandi, Ingrid Guarnetti, Abid, Nabil, Beccari, Andrea R., Chillemi, Giovanni, Talarico, Carmine
Publicado en Int J Mol Sci (2021)

A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0

por Gervasoni, Silvia, Vistoli, Giulio, Talarico, Carmine, Manelfi, Candida, Beccari, Andrea R., Studer, Gabriel, Tauriello, Gerardo, Waterhouse, Andrew Mark, Schwede, Torsten, Pedretti, Alessandro
Publicado en Int J Mol Sci (2020)

Novel selective, potent naphthyl TRPM8 antagonists identified through a combined ligand- and structure-based virtual screening approach

por Beccari, Andrea R., Gemei, Marica, Lo Monte, Matteo, Menegatti, Nazareno, Fanton, Marco, Pedretti, Alessandro, Bovolenta, Silvia, Nucci, Cinzia, Molteni, Angela, Rossignoli, Andrea, Brandolini, Laura, Taddei, Alessandro, Za, Lorena, Liberati, Chiara, Vistoli, Giulio
Publicado en Sci Rep (2017)

Publisher Correction: Novel selective, potent naphthyl TRPM8 antagonists identified through a combined ligand- and structure-based virtual screening approach

por Beccari, Andrea R., Gemei, Marica, Lo Monte, Matteo, Menegatti, Nazareno, Fanton, Marco, Pedretti, Alessandro, Bovolenta, Silvia, Nucci, Cinzia, Molteni, Angela, Rossignoli, Andrea, Brandolini, Laura, Taddei, Alessandro, Za, Lorena, Liberati, Chiara, Vistoli, Giulio
Publicado en Sci Rep (2018)

Molecular mechanism and functional role of brefeldin A-mediated ADP-ribosylation of CtBP1/BARS

por Colanzi, Antonino, Grimaldi, Giovanna, Catara, Giuliana, Valente, Carmen, Cericola, Claudia, Liberali, Prisca, Ronci, Maurizio, Lalioti, Vasiliki S., Bruno, Agostino, Beccari, Andrea R., Urbani, Andrea, De Flora, Antonio, Nardini, Marco, Bolognesi, Martino, Luini, Alberto, Corda, Daniela
Publicado 2013

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

por Gossen, Jonas, Albani, Simone, Hanke, Anton, Joseph, Benjamin P., Bergh, Cathrine, Kuzikov, Maria, Costanzi, Elisa, Manelfi, Candida, Storici, Paola, Gribbon, Philip, Beccari, Andrea R., Talarico, Carmine, Spyrakis, Francesca, Lindahl, Erik, Zaliani, Andrea, Carloni, Paolo, Wade, Rebecca C., Musiani, Francesco, Kokh, Daria B., Rossetti, Giulia
Publicado en ACS Pharmacol Transl Sci (2021)

Targeting the minor pocket of C5aR for the rational design of an oral allosteric inhibitor for inflammatory and neuropathic pain relief

por Moriconi, Alessio, Cunha, Thiago M., Souza, Guilherme R., Lopes, Alexandre H., Cunha, Fernando Q., Carneiro, Victor L., Pinto, Larissa G., Brandolini, Laura, Aramini, Andrea, Bizzarri, Cinzia, Bianchini, Gianluca, Beccari, Andrea R., Fanton, Marco, Bruno, Agostino, Costantino, Gabriele, Bertini, Riccardo, Galliera, Emanuela, Locati, Massimo, Ferreira, Sérgio H., Teixeira, Mauro M., Allegretti, Marcello
Publicado en Proc Natl Acad Sci U S A (2014)

Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen

por Kuzikov, Maria, Costanzi, Elisa, Reinshagen, Jeanette, Esposito, Francesca, Vangeel, Laura, Wolf, Markus, Ellinger, Bernhard, Claussen, Carsten, Geisslinger, Gerd, Corona, Angela, Iaconis, Daniela, Talarico, Carmine, Manelfi, Candida, Cannalire, Rolando, Rossetti, Giulia, Gossen, Jonas, Albani, Simone, Musiani, Francesco, Herzog, Katja, Ye, Yang, Giabbai, Barbara, Demitri, Nicola, Jochmans, Dirk, Jonghe, Steven De, Rymenants, Jasper, Summa, Vincenzo, Tramontano, Enzo, Beccari, Andrea R., Leyssen, Pieter, Storici, Paola, Neyts, Johan, Gribbon, Philip, Zaliani, Andrea
Publicado en ACS Pharmacol Transl Sci (2021)

X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease

por Günther, Sebastian, Reinke, Patrick Y. A., Fernández-García, Yaiza, Lieske, Julia, Lane, Thomas J., Ginn, Helen M., Koua, Faisal H. M., Ehrt, Christiane, Ewert, Wiebke, Oberthuer, Dominik, Yefanov, Oleksandr, Meier, Susanne, Lorenzen, Kristina, Krichel, Boris, Kopicki, Janine-Denise, Gelisio, Luca, Brehm, Wolfgang, Dunkel, Ilona, Seychell, Brandon, Gieseler, Henry, Norton-Baker, Brenna, Escudero-Pérez, Beatriz, Domaracky, Martin, Saouane, Sofiane, Tolstikova, Alexandra, White, Thomas A., Hänle, Anna, Groessler, Michael, Fleckenstein, Holger, Trost, Fabian, Galchenkova, Marina, Gevorkov, Yaroslav, Li, Chufeng, Awel, Salah, Peck, Ariana, Barthelmess, Miriam, Schlünzen, Frank, Lourdu Xavier, P., Werner, Nadine, Andaleeb, Hina, Ullah, Najeeb, Falke, Sven, Srinivasan, Vasundara, França, Bruno Alves, Schwinzer, Martin, Brognaro, Hévila, Rogers, Cromarte, Melo, Diogo, Zaitseva-Doyle, Joanna J., Knoska, Juraj, Peña-Murillo, Gisel E., Mashhour, Aida Rahmani, Hennicke, Vincent, Fischer, Pontus, Hakanpää, Johanna, Meyer, Jan, Gribbon, Philip, Ellinger, Bernhard, Kuzikov, Maria, Wolf, Markus, Beccari, Andrea R., Bourenkov, Gleb, von Stetten, David, Pompidor, Guillaume, Bento, Isabel, Panneerselvam, Saravanan, Karpics, Ivars, Schneider, Thomas R., Garcia-Alai, Maria Marta, Niebling, Stephan, Günther, Christian, Schmidt, Christina, Schubert, Robin, Han, Huijong, Boger, Juliane, Monteiro, Diana C. F., Zhang, Linlin, Sun, Xinyuanyuan, Pletzer-Zelgert, Jonathan, Wollenhaupt, Jan, Feiler, Christian G., Weiss, Manfred S., Schulz, Eike-Christian, Mehrabi, Pedram, Karničar, Katarina, Usenik, Aleksandra, Loboda, Jure, Tidow, Henning, Chari, Ashwin, Hilgenfeld, Rolf, Uetrecht, Charlotte, Cox, Russell, Zaliani, Andrea, Beck, Tobias, Rarey, Matthias, Günther, Stephan, Turk, Dusan, Hinrichs, Winfried, Chapman, Henry N., Pearson, Arwen R., Betzel, Christian, Meents, Alke
Publicado en Science (2021)