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5 results on '"Bigiotti, Carlo"'

2. The hope and hype of ellagic acid and urolithins as ligands of SARS-CoV-2 Nsp5 and inhibitors of viral replication

Author

Bianconi, Elisa, primary, Gidari, Anna, additional, Souma, Maria, additional, Sabbatini, Samuele, additional, Grifagni, Deborah, additional, Bigiotti, Carlo, additional, Schiaroli, Elisabetta, additional, Comez, Lucia, additional, Paciaroni, Alessandro, additional, Cantini, Francesca, additional, Francisci, Daniela, additional, and Macchiarulo, Antonio, additional

Published
2023
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3. Turning a Tumor Microenvironment Pitfall into Opportunity: Discovery of Benzamidoxime as PD-L1 Ligand with pH-Dependent Potency

Author

Bianconi, Elisa, primary, Riccio, Alessandra, additional, Ruta, Luana, additional, Bigiotti, Carlo, additional, Carotti, Andrea, additional, Moretti, Sonia, additional, Cerra, Bruno, additional, Gioiello, Antimo, additional, Ferlin, Simone, additional, Puxeddu, Efisio, additional, and Macchiarulo, Antonio, additional

Published
2023
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4. Critical Assessment of a Structure-Based Screening Campaign for IDO1 Inhibitors: Tips and Pitfalls

Author

Mammoli, Andrea, primary, Bianconi, Elisa, additional, Ruta, Luana, additional, Riccio, Alessandra, additional, Bigiotti, Carlo, additional, Souma, Maria, additional, Carotti, Andrea, additional, Rossini, Sofia, additional, Suvieri, Chiara, additional, Pallotta, Maria Teresa, additional, Grohmann, Ursula, additional, Camaioni, Emidio, additional, and Macchiarulo, Antonio, additional

Published
2022
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5. Molecular Dynamics-Ensemble Docking and Biophysical Studies for Structure-Based Identification of Non-Amino Acidic Ligands of DDAH-1

Author

Bigiotti, Carlo, Bianconi, Elisa, Ruta, Luana, Grottelli, Silvia, Coletti, Alice, Dindo, Mirco, Carotti, Andrea, Cellini, Barbara, and Macchiarulo, Antonio

Abstract

Dimethylarginine dimethylaminohydrolase-1 (DDAH-1) accounts for the catabolism of the endogenous inhibitors of nitric oxide (NO) synthases, namely, ADMA (Nω,Nω-dimethyl-l-arginine) and NMMA (Nω-monomethyl-l-arginine). Inhibition of DDAH-1 may prove a therapeutic benefit in diseases associated with elevated nitric oxide (NO) levels by providing a tissue-specific increase of ADMA and NMMA. In this work, we have used molecular dynamics to generate a pool of DDAH-1 conformations in the apo and holo forms. Ensemble docking has been instrumental in screening an in-house fragment-based library of 824 compounds. Resulting virtual hits have been validated for their binding activity to recombinant human DDAH-1 using microscale thermophoresis (MST). As a key result, three non-amino acidic ligands of DDAH-1 (VIS212, VIS268, VIS726) are identified with higher binding efficiency index than ADMA. Amid these compounds, purpurogallin (VIS726) proves a potent ligand of DDAH-1, showing a mixed behavior of enzymatic inhibition in a biochemical assay. This finding widens the panel of known molecular targets of purpurogallin and provides clues into the molecular mechanisms of its cellular NO inhibition activity as well as its anti-inflammatory and neuroprotective effects.

Published
2024
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