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Università della Svizzera italiana

Isonitrile-based multicomponent synthesis of β-amino boronic acids as β-lactamase inhibitors

Bassini, Emanuele ; Gazzotti, Stefano ; Sannio, Filomena ; Lo Presti, Leonardo ; Sgrignani, Jacopo ; Docquier, Jean-Denis ; Grazioso, Giovanni ; Silvani, Alessandra

In: Antibiotics, 2020, vol. 9, no. 5, p. 21 p

The application of various isonitrile-based multicomponent reactions to protected (2-oxoethyl)boronic acid (as the carbonyl component) is described. The Ugi reaction, both in the four components and in the four centers–three components versions, and the van Leusen reaction, proved effective at providing small libraries of MIDA-protected β-aminoboronic acids. The corresponding free...

Università della Svizzera italiana

How computational chemistry and drug delivery techniques can support the development of new anticancer drugs

Garofalo, Mariangela ; Grazioso, Giovanni ; Cavalli, Andrea ; Sgrignani, Jacopo

In: Molecules, 2020, vol. 25, no. 7, p. 22 p

The early and late development of new anticancer drugs, small molecules or peptides can be slowed down by some issues such as poor selectivity for the target or poor ADME properties. Computer-aided drug design (CADD) and target drug delivery (TDD) techniques, although apparently far from each other, are two research fields that can give a significant contribution to overcome these problems....

Università della Svizzera italiana

Endoplasmic reticulum and lysosomal quality control of four nonsense mutants of iduronate 2-sulfatase linked to Hunter’s syndrome

Marazza, Alessandro ; Galli, Carmela ; Fasana, Elisa ; Sgrignani, Jacopo ; Burda, Patricie ; Enrico M. A. Fassi ; Matthias Baumgartner ; Andrea Cavalli ; Maurizio Molinari

In: DNA and cell biology

Hunter’s syndrome (mucopolysaccharidosis type II) is a rare X-linked lysosomal storage disorder caused by mutations in the iduronate 2-sulfatase (IDS) gene. Motivated by the case of a child affected by this syndrome, we compared the intracellular fate of wild type IDS (IDSWT) and of four nonsense mutations of IDS (IDSL482X, IDSY452X, IDSR443X and IDSW337X) generating progressively shorter ...

Università della Svizzera italiana

Oxidation state dependent conformational changes of HMGB1 regulate the formation of the CXCL12/HMGB1 heterocomplex

Fassi, Enrico M.A. ; Sgrignani, Jacopo ; D'Agostino, Gianluca ; Cecchinato, Valentina ; Garofalo, Maura ; Grazioso, Giovanni ; Uguccioni, Mariagrazia ; Cavalli, Andrea

In: Computational and structural biotechnology journal, 2019, vol. 17, p. 886-894

High-mobility Group Box 1 (HMGB1) is an abundant protein present in all mammalian cells and involved in several processes. During inflammation or tissue damage, HMGB1 is released in the extracellular space and, depending on its redox state, can form a heterocomplex with CXCL12. The heterocomplex acts exclusively via the chemokine receptor CXCR4 enhancing leukocyte recruitment. Here, we used...

Università della Svizzera italiana

Structural biology of STAT3 and its implications for anticancer therapies development

Sgrignani, Jacopo ; Garofalo, Maura ; Matkovic, Milos ; Merulla, Jessica ; Catapano, Carlo V. ; Cavalli, Andrea

In: International journal of molecular sciences, 2018, vol. 19, no. 6, p. 1591

Transcription factors are proteins able to bind DNA and induce the transcription of specific genes. Consequently, they play a pivotal role in multiple cellular pathways and are frequently over-expressed or dysregulated in cancer. Here, we will focus on a specific “signal transducer and activator of transcription” (STAT3) factor that is involved in several pathologies, including cancer....

Università della Svizzera italiana

How phosphorylation influences E1 subunit pyruvate dehydrogenase : A computational study

Sgrignani, Jacopo ; Chen, JingJing ; Alimonti, Andrea ; Cavalli, Andrea

In: Scientific reports, 2018, vol. 8, p. 14683

Pyruvate (PYR) dehydrogenase complex (PDC) is an enzymatic system that plays a crucial role in cellular metabolism as it controls the entry of carbon into the Krebs cycle. From a structural point of view, PDC is formed by three different subunits (E1, E2 and E3) capable of catalyzing the three reaction steps necessary for the full conversion of pyruvate to acetyl-CoA. Recent investigations...