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Is NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein−Protein ...
Dias, David M.; Van Molle, Inge; Baud, Matthias G. J.; Galdeano, Carles; Geraldes, Carlos F. G. C.; Ciulli, AlessioModulation of protein−protein interactions (PPIs) with small molecules has been hampered by a lack of lucid methods capable of reliably identifying high-quality hits. In fragment screening, the low ligand efficiencies associated with PPI target sites pose significant challenges to fragment binding detection. Here, we investigate the requirements for ligand-based NMR techniques to detect rule-of-three compliant ...
Unveiling the Interaction of Vanadium Compounds with Human Serum Albumin by Usi...
Dias, David M.; Rodrigues, João P. G. L. M.; Domingues, Neuza S.; Bonvin, Alexandre M. J. J.; Castro, M. M. C. A.The binding of the VV oxidation products of two vanadium( IV) compounds, [VO(dmpp)2] and [VO(maltolato)2], which have shown promising anti-diabetic properties, to human serum albumin (HSA) in aqueous aerobic solution has been studied by 1H saturation transfer difference (STD) NMR spectroscopy and computational docking studies. Group epitope mapping and docking simulations indicate a preference of HSA binding to...
The interaction of La3+ complexes of DOTA/DTPA-glycoconjugates with the RCA120 ...
Teixeira, João M. C.; Dias, David M.; Cañada, Javier; Martins, J. A. R.; André, João P.; Jiménez-Barbero, Jesús; Geraldes, Carlos F. G. C.The study of ligand-receptor interactions using high resolution NMR techniques, namely the Saturation Transfer Difference (STD), is presented for the recognition process between La(III) complexes of DOTA mono(amide) and DTPA bis(amide) glycoconjugates and the galactose specific lectin Ricinus Communis agglutinin (RCA120). This new class of Gd(III)-based potential targeted MRI contrast agents (CAs), bearing one ...
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