Publication

Semiclassical description of nuclear quantum effects in solvated and condensed phase molecular systems

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Riccardo Conte, Giacomo Mandelli, Giacomo Botti, Davide Moscato, Cecilia Lanzi, Marco Cazzaniga, Chiara Aieta and Michele Ceotto Chem. Sci., 2025, 16, 20 In this perspective we deal with the challenge of investigating nuclear quantum effects in solvated and condensed phase molecular systems in a computationally affordable way. To this end, semiclassical methods are promising theoretical … Read more

Achieving High Affinity for a Bacterial Lectin with Reversible Covalent Ligands

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Giulia Antonini, Anna Bernardi, Emile Gillon, Alberto Dal Corso, Monica Civera, Laura Belvisi, Annabelle Varrot and Sarah Mazzotta J. Med. Chem. 2024, 67, 19546−19560 High-affinity monovalent ligands for lectins are challenging to develop due to weak binding interactions. This study investigates the potential of rationally designed covalent ligands targeting the N-terminal domain of BC2L-C lectin … Read more

Synthesis of α-fluorocinnamate derivatives as novel cathepsin S inhibitors with in vitro antiproliferative activity against pancreatic cancer cells

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Andrea Citarella, Serena Petrella, Davide Moi, Alessandro Dimasi, Tommaso Braga, Lorenzo Ruberto, Stefano Pieraccini, Maurizio Sironi, Nicola Micale, Tanja Schirmeister, Giovanna Damia, Valerio Fasano, Alessandra Silvani, Clelia Giannini, Daniele Passarella

Bioorganic & Medicinal Chemistry, 117987, 2024