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Cilia-Associated Oxysterols Activate Smoothened.
TLDR
It is found that the oxysterol synthase HSD11β2 participates in the production of Smoothened-activating oxysterols and promotes Hedgehog pathway activity. Expand
Mechanistic Insights into the Allosteric Modulation of Opioid Receptors by Sodium Ions
TLDR
The dynamic nature of sodium binding to δ-OR, μ- OR, and κ-OR was explored by means of microsecond-scale, all-atom molecular dynamics simulations, and it is speculated that these differences may be responsible for the differential increase in antagonist binding affinity of μ-OR by sodium resulting from specific ligand binding experiments in transfected cells. Expand
Versatility of the Curcumin Scaffold: Discovery of Potent and Balanced Dual BACE-1 and GSK-3β Inhibitors.
TLDR
Synthetic efforts were dedicated to obtaining a small library of novel curcumin-based analogues, and a number of potent and balanced dual-target inhibitors were obtained, and 2, 6, and 7 emerged as promising drug candidates endowed with neuroprotective potential and brain permeability. Expand
Multitarget drug discovery for Alzheimer's disease: triazinones as BACE-1 and GSK-3β inhibitors.
TLDR
The discovery of 6-amino-4-phenyl-3,4-dihydro-1,3,5-triazin-2(1H)-ones is reported as the first class of molecules able to simultaneously modulate BACE-1 and GSK-3β, and might represent a promising starting point towards high quality lead compounds with an AD-modifying potential. Expand
Molecular dynamics analysis of the wild type and dF508 mutant structures of the human CFTR-nucleotide binding domain 1.
TLDR
The thermodynamic properties of NBD1 wild type (WT) and mutant and showed no change enthalpy or entropy, maintaining the same dimensions and the same order of magnitude of atomic fluctuations; the only difference was the energy of interaction with the solvent, in which the mutant appears slightly disadvantaged. Expand
Identification of a small-molecule ligand that activates the neuropeptide receptor GPR171 and increases food intake
TLDR
This study demonstrates the utility of virtual screening to identify small molecules that regulate appetite and identified MS0015203 as an agonist of GPR171 and demonstrated the selectivity of this compound to 80 other membrane proteins, including family A GPCRs. Expand
Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor
TLDR
A new chemotype was discovered that was confirmed to display μ-PAM or μ-SAM activity depending on the specific substitutions as assessed by endomorphin-1-stimulated β-arrestin2 recruitment assays in Chinese Hamster Ovary (CHO)-μ PathHunter cells. Expand
Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+ site
TLDR
A substrate-bound 1.95 Å resolution structure and subsequent characterisation of SiaT, a sialic acid transporter from Proteus mirabilis are presented and insights into the mechanism of sIALic acid transport are provided. Expand
SERAPhiC: A Benchmark for in Silico Fragment-Based Drug Design
TLDR
The main objective was to compile a data set of high-quality protein-fragment complexes that offers computational medicinal chemists a reliable test set for both in silico protocol assessment and software development. Expand
Protonation state of glutamate 73 regulates the formation of a specific dimeric association of mVDAC1
TLDR
A specific pH-dependent dimerization of murine VDAC1 (mVDAC1) identified by double electron–electron resonance and native mass spectrometry is reported, revealing a nearly eightfold enhancement inDimerization affinity at low pH. Expand
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