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Androgen-deprivation therapies for prostate cancer and risk of infection by SARS-CoV-2: a population-based study (N = 4532)
Multi-target-directed ligands to combat neurodegenerative diseases.
The aims of the present article are to discuss the role of ligand modification in the discovery of clinically efficacious drugs and the role that ligands endowed with outstanding in vitro selectivity have in this area.
Fast and accurate predictions of protein NMR chemical shifts from interatomic distances.
- Kai J. Kohlhoff, Paul Robustelli, A. Cavalli, X. Salvatella, M. Vendruscolo
- ChemistryJournal of the American Chemical Society
- 9 September 2009
The calculations performed by CamShift are based on an approximate expression of the chemical shifts in terms of polynomial functions of interatomic distances, which can be utilized in standard protein structure calculation protocols.
Protein structure determination from NMR chemical shifts
- A. Cavalli, X. Salvatella, C. Dobson, M. Vendruscolo
- Chemistry, BiologyProceedings of the National Academy of Sciences
- 5 June 2007
It is shown that it is possible to use chemical shifts as structural restraints in combination with a conventional molecular mechanics force field to determine the conformations of proteins at a resolution of 2 Å or better.
Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers.
- A. Cavalli, E. Poluzzi, F. De Ponti, M. Recanatini
- Biology, ChemistryJournal of medicinal chemistry
- 25 July 2002
A pharmacophore for QT-prolonging drugs, along with a 3D QSAR (CoMFA) study for a series of very structurally variegate HERG K(+) channel blockers, and a theoretical screening tool able to predict whether a new molecule can interact with the HERG channel and eventually induce the long QT syndrome.
Calpain-1 Regulates Bax and Subsequent Smac-dependent Caspase-3 Activation in Neutrophil Apoptosis*
- F. Altznauer, S. Conus, A. Cavalli, G. Folkers, H. Simon
- Biology, MedicineJournal of Biological Chemistry
- 13 February 2004
Calpastatin and calpain-1 represent critical proximal elements in a cascade of pro-apoptotic events leading to Bax, mitochondria, and caspase-3 activation, and their altered expression appears to influence the life span of neutrophils under pathologic conditions.
When Are Two Heads Better than One and Why ?
A catalytically silent FAAH-1 variant drives anandamide transport in neurons
A partly cytosolic variant of the intracellular anandamide-degrading enzyme fatty acid amide hydrolase-1 (FAAH-1), termed FAAH-like an andamide transporter (FLAT), that lacked amidase activity but bound anandamon with low micromolar affinity and facilitated its translocation into cells is described.
Dynamic Binding Mode of a Synaptotagmin-1-SNARE Complex in Solution
- Kyle D. Brewer, Taulant Bacaj, J. Rizo
- Biology, ChemistryNature Structural &Molecular Biology
- 5 May 2015
An NMR approach based on lanthanide-induced pseudocontact shifts reveals a dynamic binding mode in which basic residues in the concave side of the Syt1 C2B-domain β-sandwich interact with a polyacidic region of the SNARE complex formed by syntaxin-1 and SNAP-25.