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Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy CalculationsStructural and conformational requisites in DNA quadruplex groove binding: another piece to the puzzleFunnel metadynamics as accurate binding free-energy methodThe glycan role in the glycopeptide immunogenicity revealed by atomistic simulations and spectroscopic experiments on the multiple sclerosis biomarker CSF114(Glc)Mechanistic insight into ligand binding to G-quadruplex DNAMolecular basis of cyclooxygenase enzymes (COXs) selective inhibitionMarine and semi-synthetic hydroxysteroids as new scaffolds for pregnane X receptor modulationCalmodulin-dependent kinase II mediates vascular smooth muscle cell proliferation and is potentiated by extracellular signal regulated kinase.Binding mechanism of the farnesoid X receptor marine antagonist suvanine reveals a strategy to forestall drug modulation on nuclear receptors. Design, synthesis, and biological evaluation of novel ligands.Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Energetics and structural characterization of the large-scale functional motion of adenylate kinaseSampling protein motion and solvent effect during ligand bindingHyodeoxycholic acid derivatives as liver X receptor α and G-protein-coupled bile acid receptor agonists.Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations.Targeting Bile Acid Receptors: Discovery of a Potent and Selective Farnesoid X Receptor Agonist as a New Lead in the Pharmacological Approach to Liver Diseases.G-triplex structure and formation propensity.Steroidal scaffolds as FXR and GPBAR1 ligands: from chemistry to therapeutical application.Novel N2-substituted pyrazolo[3,4-d]pyrimidine adenosine A3 receptor antagonists: inhibition of A3-mediated human glioblastoma cell proliferation.Potent arylsulfonamide inhibitors of tumor necrosis factor-alpha converting enzyme able to reduce activated leukocyte cell adhesion molecule shedding in cancer cell models.Gamma-glutamyl 16-diaminopropane derivative of vasoactive intestinal peptide: a potent anti-oxidative agent for human epidermoid cancer cells.Design, synthesis, and biological evaluation of novel aminobisphosphonates possessing an in vivo antitumor activity through a gammadelta-T lymphocytes-mediated activation mechanism.Indolylarylsulfones carrying a heterocyclic tail as very potent and broad spectrum HIV-1 non-nucleoside reverse transcriptase inhibitors.Homology modeling of NR2B modulatory domain of NMDA receptor and analysis of ifenprodil binding.Stop Fitan: antispasmodic effect of natural extract of chestnut wood in guinea pig ileum and proximal colon smooth muscle.Structure-based drug design targeting the cell membrane receptor GPBAR1: exploiting the bile acid scaffold towards selective agonism.Design, synthesis and biological evaluation of carboxy analogues of arginine methyltransferase inhibitor 1 (AMI-1).Membrane charge dependent states of the beta-amyloid fragment Abeta (16-35) with differently charged micelle aggregates.Breaking the dogma of the metal-coordinating carboxylate group in integrin ligands: introducing hydroxamic acids to the MIDAS to tune potency and selectivity.Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations.Ethyl 8-fluoro-6-(3-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate as novel, highly potent, and safe antianxiety agent.Acetic acid aldose reductase inhibitors bearing a five-membered heterocyclic core with potent topical activity in a visual impairment rat model.Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.Ensemble-docking approach on BACE-1: pharmacophore perception and guidelines for drug design.New insight into the central benzodiazepine receptor-ligand interactions: design, synthesis, biological evaluation, and molecular modeling of 3-substituted 6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepines and related compounds.Design, synthesis, and biological evaluation of potent dual agonists of nuclear and membrane bile acid receptors.Disruption of TFGβ-SMAD3 pathway by the nuclear receptor SHP mediates the antifibrotic activities of BAR704, a novel highly selective FXR ligand.The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by Mutations.Incisterols, highly degraded marine sterols, are a new chemotype of PXR agonists.Insights on pregnane-X-receptor modulation. Natural and semisynthetic steroids from Theonella marine sponges.Modification on ursodeoxycholic acid (UDCA) scaffold. discovery of bile acid derivatives as selective agonists of cell-surface G-protein coupled bile acid receptor 1 (GP-BAR1)
P50
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P50
description
hulumtues
@sq
onderzoeker
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researcher
@en
հետազոտող
@hy
name
Vittorio Limongelli
@ast
Vittorio Limongelli
@en
Vittorio Limongelli
@es
Vittorio Limongelli
@sl
type
label
Vittorio Limongelli
@ast
Vittorio Limongelli
@en
Vittorio Limongelli
@es
Vittorio Limongelli
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prefLabel
Vittorio Limongelli
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Vittorio Limongelli
@en
Vittorio Limongelli
@es
Vittorio Limongelli
@sl
P106
P21
P31
P496
0000-0002-4861-1199