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Articles, 3 records found
Articles 3 records found  
1.
43 p, 2.5 MB Validation and Applications of Protein-Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
Decoding the interaction between coordination compounds and proteins is of fundamental importance in biology, pharmacy, and medicine. In this context, protein-ligand docking represents a particularly interesting asset to predict how small compounds could interact with biomolecules, but to date, very little information is available to adapt these methodologies to metal-containing ligands. [...]
2019 - 10.1021/acs.inorgchem.8b02374
Inorganic chemistry, Vol. 58, Issue 1 (January 2019) , p. 294-306  
Detailed record -
2.
15 p, 1.2 MB Unveiling VIVO2+ Binding Modes to Human Serum Albumins by an Integrated Spectroscopic-Computational Approach / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Sanna, Daniele (Consiglio Nazionale delle Ricerche. Istituto di Chimica Biomolecolare) ; Lubinu, Giuseppe (Università di Sassari. Dipartimento di Chimica e Farmacia) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
Human serum albumin (HSA) is involved in the transport of metal ions and potential metallodrugs. Depending on the metal, several sites are available, among which are N-terminal (NTS) and multi-metal binding sites (MBS). [...]
2020 - 10.1002/chem.202001492
Chemistry, Vol. 26, Issue 49 (September 2020) , p. 11316-11326  
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3.
19 p, 2.4 MB DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Lubinu, Giuseppe (Dipartimento di Chimica e Farmacia, Università di Sassar) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Garribba, Eugenio (Dipartimento di Chimica e Farmacia, Università di Sassar)
With the aim to provide a general protocol to interpret electron paramagnetic resonance (EPR) spectra of paramagnetic copper(II) coordination compounds, density functional theory (DFT) calculations of spin Hamiltonian parameters g and A for fourteen Cu(II) complexes with different charges, donor sets, and geometry were carried out using ORCA software. [...]
2018 - 10.3390/magnetochemistry4040055
Magnetochemistry, Vol. 4 (2018) , p. 1-19  
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