Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis

Noeris K. Salam, Roberto Nuti, Woody Sherman

Journal of Chemical Information and Modeling

Molecular DockingMedicinal ChemistryVirtual ScreeningEnergetic AnalysisHit Identification +12

Ligand Binding and Functional Selectivity of <scp>l</scp>-Tryptophan Metabolites at the Mouse Aryl Hydrocarbon Receptor (mAhR)

Roberto Nuti, Marco Gargaro, Davide Matino, +5

Journal of Chemical Information and Modeling

Drug TargetLigand BindingToxicological MechanismDrug ResistanceMolecular Pharmacology +14

Probing the Binding Site of Bile Acids in TGR5

Antonio Macchiarulo, Antimo Gioiello, Charles Thomas, +9

ACS Medicinal Chemistry Letters

Proteinlipid InteractionG-protein-coupled ReceptorMolecular BiologyBas BindBinding Site +14

Adamantyl-Substituted Retinoid-Derived Molecules That Interact with the Orphan Nuclear Receptor Small Heterodimer Partner: Effects of Replacing the 1-Adamantyl or Hydroxyl Group on Inhibition of Cancer Cell Growth, Induction of Cancer Cell Apoptosis, and Inhibition of Src Homology 2 Domain-Containing Protein Tyrosine Phosphatase-2 Activity

Marcia I. Dawson, Zebin Xia, Tao Jiang, +18

Journal of Medicinal Chemistry

Crystal StructureChemoprevention StrategyApoptosisCell DeathChemical Biology +20

Avicholic Acid: A Lead Compound from Birds on the Route to Potent TGR5 Modulators

Roberto Pellicciari, Antimo Gioiello, Paola Sabbatini, +8

ACS Medicinal Chemistry Letters

Avicholic AcidPotent Tgr5 ModulatorsChemical BiologyLead CompoundPharmaceutical Chemistry +14

Molecular docking and spatial coarse graining simulations as tools to investigate substrate recognition, enhancer binding and conformational transitions in indoleamine-2,3-dioxygenase (IDO)

Antonio Macchiarulo, Roberto Nuti, Daniele Bellocchi, +2

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Aldehyde DehydrogenaseBiochemistryNatural SciencesMedicineEnzyme Catalysis +8

Molecular Field Analysis and 3D-Quantitative Structure−Activity Relationship Study (MFA 3D-QSAR) Unveil Novel Features of Bile Acid Recognition at TGR5

Antonio Macchiarulo, Antimo Gioiello, Charles Thomas, +7

Journal of Chemical Information and Modeling

Exploring the effect of PARP-1 flexibility in docking studies

Albert A. Antolín, Andrea Carotti, Roberto Nuti, +5

Journal of Molecular Graphics and Modelling

Parp-1 FlexibilityProtein FoldingMedicineMolecular BiologyMolecular Docking +2

Fitting the complexity of GPCRs modulation into simple hypotheses of ligand design

Chiara Custodi, Roberto Nuti, Tudor I. Oprea, +1

Journal of Molecular Graphics and Modelling

Gpcrs ModulationEngineeringBiochemistryG Protein-coupled ReceptorMedicine +9

Charting the Chemical Space of Target Sites: Insights into the Binding Modes of Amine and Amidine Groups

Antonio Macchiarulo, Roberto Nuti, Gökçen Eren, +1

Journal of Chemical Information and Modeling

Lead CompoundsDrug TargetChemistryChemical BiologyMedicinal Chemistry +14