A. Macchiarulo

R. Vivani, A. Macchiarulo, M. Ricci, 2019, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

QSAR and molecular modeling studies of baclofen analogues as GABA(B) agonists. Insights into the role of the aromatic moiety in GABA(B) binding and activation.

A Macchiarulo, G. Costantino, R. Pellicciari, 2001, Journal of medicinal chemistry.

Mechanistic Aspects and Applications of Chiral Ligand-Exchange Chromatography.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2011, Advances in chromatography.

One Key and Multiple Locks: Substrate Binding in Structures of Tryptophan Dioxygenases and Hydroxylases

A. Mammoli, A. Macchiarulo, E. Camaioni, 2021, ChemMedChem.

Binding Mode and Structure–Activity Relationships of ITE as an Aryl Hydrocarbon Receptor (AhR) Agonist

F. Quintana, P. Puccetti, G. Servillo, 2018, ChemMedChem.

From Molecular Docking to 3D‐Quantitative Structure‐Activity Relationships (3D‐QSAR): Insights into the Binding Mode of 5‐Lipoxygenase Inhibitors

E. Banoglu, G. Eren, A. Macchiarulo, 2012, Molecular informatics.

Extending SAR of bile acids as FXR ligands: discovery of 23-N-(carbocinnamyloxy)-3α,7α-dihydroxy-6α-ethyl-24-nor-5β-cholan-23-amine.

L. Adorini, G. Costantino, R. Pellicciari, 2011, Bioorganic & medicinal chemistry.

Immunotherapy… a pursuit race to tomorrow's medicines.

A. Macchiarulo, 2017, Future medicinal chemistry.

Signal Transducer and Activator of Transcription 1 Plays a Pivotal Role in RET/PTC3 Oncogene-induced Expression of Indoleamine 2,3-Dioxygenase 1*

M. Santoro, R. Melillo, E. Puxeddu, 2016, The Journal of Biological Chemistry.

Genotyping of an Italian papillary thyroid carcinoma cohort revealed high prevalence of BRAF mutations, absence of RAS mutations and allowed the detection of a new mutation of BRAF oncoprotein (BRAFV599Ins)

M. Tartaglia, E. Puxeddu, S. Moretti, 2006, Clinical endocrinology.

Targeting Aryl hydrocarbon receptor for next-generation immunotherapies: Selective modulators (SAhRMs) versus rapidly metabolized ligands (RMAhRLs).

L. C. López-Cara, F. Fallarino, A. Macchiarulo, 2019, European journal of medicinal chemistry.

The Janus-faced nature of IDO1 in infectious diseases: challenges and therapeutic opportunities.

A. Macchiarulo, E. Camaioni, A. Gioiello, 2016, Future medicinal chemistry.

Novel Polymorphisms of Nuclear Receptor SHP Associated with Functional and Structural Changes

E. Coto, Zhihong Yang, R. Pellicciari, 2010, The Journal of Biological Chemistry.

Pyrazole[3,4-e][1,4]thiazepin-7-one derivatives as a novel class of Farnesoid X Receptor (FXR) agonists.

L. Adorini, B. Natalini, R. Pellicciari, 2012, Bioorganic & medicinal chemistry.

Indoleamine 2,3-dioxygenase 1 (IDO1) is up-regulated in thyroid carcinoma and drives the development of an immunosuppressant tumor microenvironment.

M. Santoro, S. Filetti, C. Orabona, 2014, The Journal of clinical endocrinology and metabolism.

Highlights at the gate of tryptophan catabolism: a review on the mechanisms of activation and regulation of indoleamine 2,3-dioxygenase (IDO), a novel target in cancer disease

R. Pellicciari, A. Macchiarulo, E. Camaioni, 2009, Amino Acids.

Indoleamine 2,3‐dioxygenase 1 (IDO1): an up‐to‐date overview of an eclectic immunoregulatory enzyme

U. Grohmann, C. Orabona, M. T. Pallotta, 2021, The FEBS journal.

PROTACs bearing piperazine-containing linkers: what effect on their protonation state?

L. Goracci, A. Mammoli, A. Macchiarulo, 2022, RSC advances.

Molecular Interaction Fields and 3D-QSAR Studies of p53-MDM2 Inhibitors Suggest Additional Features of Ligand-Target Interaction

Matteo Magnani, Gabriele Cruciani, Andrea Carotti, 2010, J. Chem. Inf. Model..

Opportunities and challenges in drug discovery targeting metabotropic glutamate receptor 4

U. Grohmann, G. Mondanelli, C. Volpi, 2018, Expert opinion on drug discovery.

Design, synthesis and biological evaluation of novel bicyclo[1.1.1]pentane-based omega-acidic amino acids as glutamate receptors ligands.

C. Christoffersen, R. Pellicciari, A. Macchiarulo, 2009, Bioorganic & medicinal chemistry.

Targeting glucocorticoid side effects: selective glucocorticoid receptor modulator or glucocorticoid‐induced leucine zipper? A perspective

C. Riccardi, E. Ayroldi, A. Macchiarulo, 2014, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.

Advances in indoleamine 2,3-dioxygenase 1 medicinal chemistry

U. Grohmann, C. Orabona, M. T. Pallotta, 2017, MedChemComm.

Discovery of 3α,7α,11β-Trihydroxy-6α-ethyl-5β-cholan-24-oic Acid (TC-100), a Novel Bile Acid as Potent and Highly Selective FXR Agonist for Enterohepatic Disorders.

A. Moschetta, R. Gadaleta, A. Roda, 2016, Journal of medicinal chemistry.

Calmodulin binds to the STAS domain of SLC26A5 prestin with a calcium-dependent, one-lobe, binding mode.

M. Bellanda, R. Battistutta, B. Zambelli, 2021, Journal of structural biology.

PARP-1 and its inhibitors: molecular modeling studies

G. Costantino, R. Pellicciari, A. Macchiarulo, 2003 .

Development of 3α,7α-dihydroxy-6α-ethyl-24-nor-5β-cholan-23-sulfate sodium salt (INT-767): Process optimization, synthesis and characterization of metabolites.

Anna Maria Lozza, I. Baxendale, R. Pellicciari, 2022, European journal of medicinal chemistry.

Modeling of amino-terminal domains of group I metabotropic glutamate receptors: structural motifs affecting ligand selectivity.

G. Costantino, R. Pellicciari, A. Macchiarulo, 1999, Journal of medicinal chemistry.

Alternative strategies for targeting mouse double minute 2 activity with small molecules: novel patents on the horizon?

F. Mancini, F. Moretti, E. Puxeddu, 2011, Expert opinion on therapeutic patents.

The Combination of Molnupiravir with Nirmatrelvir or GC376 Has a Synergic Role in the Inhibition of SARS-CoV-2 Replication In Vitro

M. Zazzi, A. Paciaroni, D. Francisci, 2022, Microorganisms.

New Insights from Crystallographic Data: Diversity of Structural Motifs and Molecular Recognition Properties between Groups of IDO1 Structures

U. Grohmann, A. Mammoli, A. Macchiarulo, 2020, ChemMedChem.

Distinct roles of immunoreceptor tyrosine‐based motifs in immunosuppressive indoleamine 2,3‐dioxygenase 1

U. Grohmann, G. Mondanelli, M. L. Belladonna, 2016, Journal of cellular and molecular medicine.

Very-long-chain fatty acid sphingomyelin in nuclear lipid microdomains of hepatocytes and hepatoma cells: can the exchange from C24:0 to C16:0 affect signal proteins and vitamin D receptor?

T. Beccari, A. Macchiarulo, F. Curcio, 2015, Molecular biology of the cell.

VERY LONG CHAIN FATTY ACID SPHINGOMYELIN IN NUCLEAR LIPID MICRODOMAINS OF HEPATOCYTES AND HEPATOMA CELLS: CAN THE EXCHANGE FROM C24:0 TO C16:0 AFFECT SIGNAL PROTEINS AND VITAMIN D RECEPTOR?

P. Bassereau, T. Beccari, A. Macchiarulo, 2015, Molecular biology of the cell.

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

R. Pellicciari, A. Macchiarulo, E. Camaioni, 2007, Biochimica et biophysica acta.

Sequence Variants in Kynurenine Aminotransferase II (KAT II) Orthologs Determine Different Potencies of the Inhibitor S‐ESBA

R. Schwarcz, R. Pellicciari, A. Macchiarulo, 2008, ChemMedChem.

Modeling of poly(ADP-ribose)polymerase (PARP) inhibitors. Docking of ligands and quantitative structure-activity relationship analysis.

A Macchiarulo, G. Costantino, R. Pellicciari, 2001, Journal of medicinal chemistry.

Spiro[2.2]pentane as a dissymmetric scaffold for conformationally constrained analogues of glutamic acid: focus on racemic 1-aminospiro[2.2]pentyl-1,4-dicarboxylic acids.

F. Gasparini, G. Costantino, R. Pellicciari, 2002, The Journal of organic chemistry.

Fragment based drug design and diversity-oriented synthesis of carboxylic acid isosteres.

A. Mammoli, A. Macchiarulo, E. Camaioni, 2020, Bioorganic & medicinal chemistry.

Chiral mobile phase in ligand-exchange chromatography of amino acids: exploring the copper(II) salt anion effect with a computational approach.

B. Natalini, A. Macchiarulo, A. Carotti, 2012, Journal of chromatography. A.

The effect of the copper(II) salt anion in the Chiral Ligand-Exchange Chromatography of amino acids.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2009, Analytica chimica acta.

Dynamic ligand-exchange chiral stationary phase from S-benzyl-(R)-cysteine.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2006, Chirality.

Docking studies on PARP-1 inhibitors: insights into the role of a binding pocket water molecule.

G. Costantino, R. Pellicciari, A. Macchiarulo, 2005, Bioorganic & medicinal chemistry.

An Introduction to Medicinal Chemistry 4th ed.

Paolo Tortorella, A Macchiarulo, Antonello Mai, 2010 .

Design, synthesis, and microbiological evaluation of new Candida albicans CYP51 inhibitors.

D. Pietrella, G. Costantino, A. Vecchiarelli, 2005, Journal of medicinal chemistry.

Scaffold hopping approach on the route to selective tankyrase inhibitors.

S. Aaronson, R. Pellicciari, A. Macchiarulo, 2014, European journal of medicinal chemistry.

Structure of metal–carbenoid intermediates derived from the dirhodium(II)tetracarboxylate mediated decomposition of α-diazocarbonyl compounds: a DFT study

G. Costantino, R. Pellicciari, A. Macchiarulo, 2002 .

Enantioselective HPLC Analysis to Assist the Chemical Exploration of Chiral Imidazolines

A. Macchiarulo, E. Camaioni, A. Gioiello, 2020, Molecules.

Bulky 1,4-benzoxazine derivatives with antifungal activity.

E. Cenci, G. Costantino, A. Vecchiarelli, 2009, Bioorganic & medicinal chemistry.

1,4-Benzothiazine and 1,4-benzoxazine imidazole derivatives with antifungal activity: a docking study.

G. Costantino, A. Vecchiarelli, A. Macchiarulo, 2002, Bioorganic & medicinal chemistry.

Divergent and stereoselective synthesis of dafachronic acids

R. Pellicciari, A. Macchiarulo, A. Gioiello, 2011 .

Chiral ligand-exchange separation and resolution of extremely rigid glutamate analogs: 1-aminospiro[2.2]pentyl-1,4-dicarboxylic acids

B. Natalini, R. Pellicciari, A. Macchiarulo, 2010, Analytical and Bioanalytical Chemistry.

(S)‐(–)‐α,α‐Di(2‐naphthyl)‐2‐pyrrolidinemethanol, a useful tool to study the recognition mechanism in chiral ligand‐exchange chromatography

B. Natalini, R. Pellicciari, A. Macchiarulo, 2007 .

S-trityl-(R)-cysteine, a powerful chiral selector for the analytical and preparative ligand-exchange chromatography of amino acids.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2008, Journal of separation science.

Evaluation of the enantiomeric selectivity in the chiral ligand-exchange chromatography of amino acids by a computational model.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2004, Journal of chromatography. A.

Cysteine-based chiral selectors for the ligand-exchange separation of amino acids.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2008, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

Exploring the other side of biologically relevant chemical space: insights into carboxylic, sulfonic and phosphonic acid bioisosteric relationships.

Antonio Macchiarulo, Roberto Pellicciari, R. Pellicciari, 2007, Journal of molecular graphics & modelling.

Oxime and Oxime Ether Derivatives of 1,4‐Benzothiazine Related to Oxiconazole

A. Vecchiarelli, A. Macchiarulo, F. Schiaffella, 2007, ChemMedChem.

Novel ketoconazole analogues based on the replacement of 2,4-dichlorophenyl group with 1,4-benzothiazine moiety: design, synthesis, and microbiological evaluation.

A. Vecchiarelli, A. Macchiarulo, F. Schiaffella, 2006, Bioorganic & medicinal chemistry.

Microscale Thermophoresis and Docking Studies Suggest Lapachol and Auraptene are Ligands of IDO1

U. Grohmann, S. Fiorito, A. Macchiarulo, 2018, Natural Product Communications.

Pharmacophore model for bile acids recognition by the FPR receptor

Gabriele Costantino, Cristina Ferrari, Antonio Macchiarulo, 2006, J. Comput. Aided Mol. Des..

Class IA PI3Ks regulate subcellular and functional dynamics of IDO1

S. Bicciato, K. Okkenhaug, P. Hawkins, 2020, EMBO reports.

Positive allosteric modulation of indoleamine 2,3-dioxygenase 1 restrains neuroinflammation

P. Calabresi, L. Santambrogio, U. Grohmann, 2020, Proceedings of the National Academy of Sciences.

Identification of a 2‐propanol analogue modulating the non‐enzymatic function of indoleamine 2,3‐dioxygenase 1

U. Grohmann, G. Mondanelli, M. L. Belladonna, 2018, Biochemical pharmacology.

A Relay Pathway between Arginine and Tryptophan Metabolism Confers Immunosuppressive Properties on Dendritic Cells

S. Bicciato, L. Santambrogio, L. Zolla, 2017, Immunity.

Aryl hydrocarbon receptor control of a disease tolerance defence pathway

M. Geffard, S. Bicciato, B. Veyret, 2014, Nature.

9. The Systems Biology of Transporters – Targeting the Regulatory System for Transporters (FXR/RXR)

R. Pellicciari, A. Macchiarulo, A. Gioiello, 2017 .

Binding properties of different categories of IDO1 inhibitors: a microscale thermophoresis study.

Nina Schlinck, A. Macchiarulo, A. Carotti, 2017, Future medicinal chemistry.

Targeting the conformational transitions of MDM2 and MDMX: Insights into key residues affecting p53 recognition

R. Pellicciari, A. Macchiarulo, A. Carotti, 2009, Proteins.

Fragment-based approach to identify IDO1 inhibitor building blocks.

U. Grohmann, C. Orabona, F. Cantini, 2017, European journal of medicinal chemistry.

Quantum mechanics/molecular mechanics (QM/MM) modeling of the irreversible transamination of L-kynurenine to kynurenic acid: the round dance of kynurenine aminotransferase II.

R. Pellicciari, A. Macchiarulo, A. Carotti, 2009, Biochimica et biophysica acta.

Protective Effects of Commiphora erythraea Resin Constituents Against Cellular Oxidative Damage

M. Curini, A. Macchiarulo, I. Bellezza, 2011, Molecules.

Rat brain guanosine binding site. Biological studies and pseudo-receptor construction.

U. Traversa, F. Caciagli, G. Costantino, 2003, Bioorganic & medicinal chemistry.

Phenolic Acids from Lycium barbarum Leaves: In Vitro and In Silico Studies of the Inhibitory Activity against Porcine Pancreatic α-Amylase

C. Juan, J. Mañes, A. Macchiarulo, 2020, Processes.

Is antagonism of E/Z-guggulsterone at the farnesoid X receptor mediated by a noncanonical binding site? A molecular modeling study.

Gabriele Costantino, Antonio Macchiarulo, Roberto Pellicciari, 2005, Journal of medicinal chemistry.

The signaling function of IDO1 incites the malignant progression of mouse B16 melanoma

S. Bicciato, G. Mondanelli, M. L. Belladonna, 2023, Oncoimmunology.

Computational studies in enantioselective liquid chromatography: Forty years of evolution in docking- and molecular dynamics-based simulations

Emidio Camaioni, Roccaldo Sardella, Andrea Carotti, 2020 .

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-containin

M. Dawson, L. Jong, J. Fontana, 2008, Journal of medicinal chemistry.

Design, synthesis, crystallographic studies, and preliminary biological appraisal of new substituted triazolo[4,3-b]pyridazin-8-amine derivatives as tankyrase inhibitors.

S. Aaronson, H. Schüler, R. Pellicciari, 2014, Journal of medicinal chemistry.

Concepts and Molecular Aspects in the Polypharmacology of PARP‐1 Inhibitors

Emidio Camaioni, Andrea Carotti, Antonio Macchiarulo, 2016, ChemMedChem.

Synthesis, physicochemical properties, and biological activity of bile acids 3-glucuronides: Novel insights into bile acid signalling and detoxification.

R. Pellicciari, A. Macchiarulo, A. Gioiello, 2018, European journal of medicinal chemistry.

Preclinical discovery and development of fingolimod for the treatment of multiple sclerosis

U. Grohmann, C. Orabona, P. Puccetti, 2019, Expert opinion on drug discovery.

Optimized one-pot derivatization and enantioseparation of cysteine: Application to the study of a dietary supplement.

S. Rudaz, A. Macchiarulo, R. Galarini, 2019, Journal of pharmaceutical and biomedical analysis.

Biochemical and molecular characterization of the novel BRAFV599Ins mutation detected in a classic papillary thyroid carcinoma

M. Tartaglia, R. Melillo, E. Puxeddu, 2006, Oncogene.

Glucocorticoid-induced leucine zipper (GILZ)/NF-κB interaction: role of GILZ homo-dimerization and C-terminal domain

P. J. Sjöström, S. Nelson, Sen Song, 2005, Nucleic acids research.

Metabotropic glutamate receptors: targets for therapy of cerebral ischaemia

G. Costantino, R. Pellicciari, A. Macchiarulo, 2001, Expert opinion on therapeutic targets.

Novel potent and selective bile acid derivatives as TGR5 agonists: biological screening, structure-activity relationships, and molecular modeling studies.

J. Auwerx, K. Schoonjans, A. Hofmann, 2008, Journal of medicinal chemistry.

Expanding the horizon of chemotherapeutic targets: From MDM2 to MDMX (MDM4)

Andrea Carotti, Antonio Macchiarulo, Roberto Pellicciari, 2011 .

Puzzling over MDM4-p53 network.

F. Mancini, F. Moretti, O. Monti, 2010, The international journal of biochemistry & cell biology.

Probing the Binding Site of Bile Acids in TGR5.

J. Auwerx, K. Schoonjans, R. Pellicciari, 2013, ACS medicinal chemistry letters.

Exploring the effect of PARP-1 flexibility in docking studies.

J. Mestres, A. Antolin, R. Pellicciari, 2013, Journal of molecular graphics & modelling.

Poly(ADP-ribose) Catabolism Triggers AMP-dependent Mitochondrial Energy Failure*

E. Rapizzi, A. Chiarugi, F. Moroni, 2009, The Journal of Biological Chemistry.

The role of electrostatic interaction in the molecular recognition of selective agonists to metabotropic glutamate receptors

G. Costantino, R. Pellicciari, A. Macchiarulo, 2003, Proteins.

Metabotropic glutamate receptors: a structural view point.

G. Costantino, R. Pellicciari, A. Macchiarulo, 2000, Pharmaceutica acta Helvetiae.

Investigating the allosteric reverse signalling of PARP inhibitors with microsecond molecular dynamic simulations and fluorescence anisotropy.

R. Pellicciari, A. Macchiarulo, E. Camaioni, 2014, Biochimica et biophysica acta.

Glucocorticoid-Induced Leucine Zipper Inhibits the Raf-Extracellular Signal-Regulated Kinase Pathway by Binding to Raf-1

C. Riccardi, E. Ayroldi, C. Marchetti, 2002, Molecular and Cellular Biology.

MDM2/MDMX inhibitor peptide: WO2008106507

R. Pellicciari, A. Macchiarulo, 2009, Expert opinion on therapeutic patents.

Environmentally Sustainable Achiral and Chiral Chromatographic Analysis of Amino Acids in Food Supplements

A. Taticchi, A. Macchiarulo, A. Carotti, 2022, Molecules.

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

Antonio Macchiarulo, Roberto Pellicciari, Roberto Nuti, 2009, J. Chem. Inf. Model..

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

Antonio Macchiarulo, Roberto Nuti, Paolo Puccetti, 2014, J. Chem. Inf. Model..

A Back-Door Insights into the modulation of Src kinase activity by the polyamine spermidine

G. Mondanelli, C. Orabona, C. Volpi, 2023, bioRxiv.

Pharmacophore‐Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase α1

L. C. López-Cara, A. Macchiarulo, A. Entrena, 2015, Molecular informatics.

A novel mutation of indoleamine 2,3-dioxygenase 1 causes a rapid proteasomal degradation and compromises protein function.

C. Mecucci, L. Ruggeri, U. Grohmann, 2020, Journal of autoimmunity.

Critical Assessment of a Structure-Based Screening Campaign for IDO1 Inhibitors: Tips and Pitfalls

U. Grohmann, M. T. Pallotta, A. Mammoli, 2022, International journal of molecular sciences.

Docking Studies and Molecular Dynamic Simulations Reveal Different Features of IDO1 Structure

A. Macchiarulo, A. Carotti, Chiara Custodi, 2016, Molecular informatics.

Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses

Gerhard F. Ecker, Gabriele Costantino, Antonio Macchiarulo, 2004, J. Chem. Inf. Model..

Synthesis, molecular modeling studies, and preliminary pharmacological characterization of all possible 2-(2'-sulfonocyclopropyl)glycine stereoisomers as conformationally constrained L-homocysteic acid analogs.

R. Pellicciari, A. Macchiarulo, C. Thomsen, 2007, Journal of medicinal chemistry.

Insights into the binding mode and mechanism of action of some atypical retinoids as ligands of the small heterodimer partner (SHP)

Li Wang, Antonio Macchiarulo, Roberto Pellicciari, 2010, J. Comput. Aided Mol. Des..

Insights into the molecular function of the inactivating mutations of B-Raf involving the DFG motif.

M. Santoro, V. De Falco, E. Puxeddu, 2009, Biochimica et biophysica acta.

Unveiling hidden features of orphan nuclear receptors: the case of the small heterodimer partner (SHP).

S. Fiorucci, G. Costantino, R. Pellicciari, 2006, Journal of molecular graphics & modelling.

Identification by Virtual Screening and In Vitro Testing of Human DOPA Decarboxylase Inhibitors

Francesco Bossa, Antonio Macchiarulo, Alessandro Paiardini, 2012, PloS one.

Patented TGR5 modulators: a review (2006 – present)

R. Pellicciari, A. Macchiarulo, A. Gioiello, 2012, Expert opinion on therapeutic patents.

Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.

G. Viola, L. C. López-Cara, A. Macchiarulo, 2020, European journal of medicinal chemistry.

Lead optimization-hit expansion of new asymmetrical pyridinium/quinolinium compounds as choline kinase α1 inhibitors.

G. Viola, Roberta Bortolozzi, L. C. López-Cara, 2018, Future medicinal chemistry.

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

Antonio Macchiarulo, Roberto Pellicciari, Alberto Massarotti, 2008, J. Chem. Inf. Model..

Very-long-chain fatty acid sphingomyelin in nuclear lipid microdomains of hepatocytes and hepatoma cells : can the exchange from C 24 : 0 to C 16 : 0 affect signal proteins and vitamin D receptor ?

T. Beccari, A. Macchiarulo, F. Curcio, 2015 .

Binding mode of 6ECDCA, a potent bile acid agonist of the farnesoid X receptor (FXR).

G. Costantino, R. Pellicciari, A. Macchiarulo, 2003, Bioorganic & medicinal chemistry letters.

Turning a Tumor Microenvironment Pitfall into Opportunity: Discovery of Benzamidoxime as PD-L1 Ligand with pH-Dependent Potency

E. Puxeddu, S. Moretti, A. Macchiarulo, 2023, International journal of molecular sciences.

The Stone Guest: How Does pH Affect Binding Properties of PD‐1/PD‐L1 Inhibitors?

E. Puxeddu, S. Moretti, A. Mammoli, 2020, ChemMedChem.

Taxifolin and gastro-adhesive microparticles containing taxifolin promotes gastric healing in vivo, inhibits Helicobacter pylori in vitro and proton pump reversibly in silico.

V. Cechinel-Filho, A. Macchiarulo, M. Ricci, 2021, Chemico-biological interactions.

Stabilization of the Dimeric State of SARS-CoV-2 Main Protease by GC376 and Nirmatrelvir

C. Petrillo, F. Spinozzi, A. Paciaroni, 2023, International journal of molecular sciences.

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

Tudor I. Oprea, A. Macchiarulo, R. Nuti, 2012, Journal of molecular graphics & modelling.

3-hydroxy-L-kynurenamine is an immunomodulatory biogenic amine

M. Skobe, M. Veldhoen, K. Alitalo, 2021, Nature Communications.

Laboratory-Scale Semipreparative Enantioresolution of Phenylethanolic-Azole Heme Oxygenase-1 Inhibitors

V. Pittalà, A. Macchiarulo, Sebastiano Intagliata, 2020, Chromatographia.

Laboratory-Scale Preparative Enantioseparations of Pharmaceutically Relevant Compounds on Commercially Available Chiral Stationary Phases for HPLC.

B. Natalini, A. Macchiarulo, R. Sardella, 2017, Current medicinal chemistry.

Synthesis and Preliminary Biological Evaluation of 2′‐Substituted 2‐(3′‐Carboxybicyclo[1.1.1]pentyl)glycine Derivatives as Group I Selective Metabotropic Glutamate Receptor Ligands

B. Natalini, R. Pellicciari, A. Macchiarulo, 2006, ChemMedChem.

Synthesis and biological evaluation of C(5)-substituted derivatives of leukotriene biosynthesis inhibitor BRP-7.

A. Olğaç, O. Werz, U. Garscha, 2016, European journal of medicinal chemistry.

4,5-Diarylisoxazol-3-carboxylic acids: A new class of leukotriene biosynthesis inhibitors potentially targeting 5-lipoxygenase-activating protein (FLAP).

A. Olğaç, O. Werz, U. Schubert, 2016, European journal of medicinal chemistry.

Towards new neuroprotective agents: design and synthesis of 4H-thieno[2,3-c] isoquinolin-5-one derivatives as potent PARP-1 inhibitors.

G. Costantino, F. Moroni, B. Natalini, 2003, Farmaco.

Binding modes of noncompetitive AMPA antagonists: a computational approach.

G. Costantino, R. Gitto, L. De Luca, 2003, Farmaco.

Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding

Gabriele Costantino, Antonio Macchiarulo, Roberto Pellicciari, 2002, J. Comput. Aided Mol. Des..

Discovery of Novel 5-Lipoxygenase-Activating Protein (FLAP) Inhibitors by Exploiting a Multistep Virtual Screening Protocol

Oliver Werz, Ulrike Garscha, Andrea Carotti, 2020, J. Chem. Inf. Model..

Tracking Hidden Binding Pockets Along the Molecular Recognition Path of l‐Trp to Indoleamine 2,3‐Dioxygenase 1

U. Grohmann, C. Orabona, A. Macchiarulo, 2019, ChemMedChem.

QSAR study of anticonvulsant negative allosteric modulators of the AMPA receptor.

Alba Chimirri, Gabriele Costantino, Antonio Macchiarulo, 2004, Journal of medicinal chemistry.

Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2

D. Bishop-Bailey, A. Macchiarulo, K. Abelak, 2016, Journal of Molecular Modeling.

Targeting the MDM2/MDM4 interaction interface as a promising approach for p53 reactivation therapy.

I. Arisi, R. Brandi, F. Mancini, 2015, Cancer research.

Targeting the MDM 2 / MDM 4 Interaction Interface as a Promising Approach for p 53 Reactivation Therapy

I. Arisi, R. Brandi, F. Mancini, 2015 .

Exploring the enantiorecognition mechanism of Cinchona alkaloid-based zwitterionic chiral stationary phases and the basic trans-paroxetine enantiomers.

M. Kohout, W. Lindner, A. Macchiarulo, 2018, Journal of separation science.

Discovery and characterization of novel potent PARP-1 inhibitors endowed with neuroprotective properties: From TIQ-A to HYDAMTIQ

Gabriele Costantino, Emidio Camaioni, Andrea Carotti, 2011 .

Targeting the Conformational Transitions of MDM2 and MDMX: Insights into Dissimilarities and Similarities of p53 Recognition

Gabriele Cruciani, Andrea Carotti, Antonio Macchiarulo, 2008, J. Chem. Inf. Model..

Computational studies for the elucidation of the enantiomer elution order of amino acids in chiral ligand-exchange chromatography.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2010, Journal of chromatography. A.

Pharmacophore models of group I and group II metabotropic glutamate receptor agonists. Analysis of conformational, steric, and topological parameters affecting potency and selectivity.

G. Costantino, R. Pellicciari, A. Macchiarulo, 1999, Journal of medicinal chemistry.

Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates.

S. Menichetti, C. Luchinat, C. Viglianisi, 2023, Angewandte Chemie.

Modulation of the kynurine pathway of tryptophan metabolism in search for neuroprotective agents. Focus on kynurenine-3-hydroxylase.

P. Pevarello, M. Varasi, C. Speciale, 2003, Advances in experimental medicine and biology.

Molecular dynamics simulation of the ligand binding domain of farnesoid X receptor. Insights into helix-12 stability and coactivator peptide stabilization in response to agonist binding.

G. Costantino, R. Pellicciari, A. Macchiarulo, 2005, Journal of medicinal chemistry.

Biochemical and molecular characterization of the novel BRAF(V599Ins) mutation detected in a classic papillary thyroid carcinoma.

M. Tartaglia, V. De Falco, R. Melillo, 2006, Oncogene.

A multicentric consortium study demonstrates that dimethylarginine dimethylaminohydrolase 2 is not a dimethylarginine dimethylaminohydrolase

Pramod C. Nair, D. Mukhopadhyay, A. Mangoni, 2023, Nature communications.

Homology model of the closed, functionally active, form of the amino terminal domain of mGlur1.

G. Costantino, R. Pellicciari, A. Macchiarulo, 2001, Bioorganic & medicinal chemistry.

Conformational analysis of carboxyphenylglycine (CPG) derivatives: insight into bioactive and bioselective conformations of group-I mGluRs antagonists.

G. Costantino, A. Macchiarulo, A. Entrena Guadix, 2001, Farmaco.

Biological Evaluation of New Thienopyridinium and Thienopyrimidinium Derivatives as Human Choline Kinase Inhibitors

E. Parisini, G. Viola, L. C. López-Cara, 2022, Pharmaceutics.

Bile acid derivatives as ligands of the farnesoid x receptor: molecular determinants for bile acid binding and receptor modulation.

R. Pellicciari, A. Macchiarulo, A. Gioiello, 2014, Current topics in medicinal chemistry.

Glucocorticoid-induced leucine zipper (GILZ)/NF-κB interaction: role of GILZ homo-dimerization and C-terminal domain

C. Riccardi, G. Migliorati, A. Macchiarulo, 2006, Nucleic acids research.

Integrating multicomponent flow synthesis and computational approaches for the generation of a tetrahydroquinoline compound based library

A. Macchiarulo, A. Gioiello, B. Cerra, 2016 .

Homology model of the multidrug transporter LmrA from Lactococcus lactis.

G. Ecker, P. Chiba, G. Costantino, 2004, Bioorganic & medicinal chemistry letters.

TGR5-mediated bile acid sensing controls glucose homeostasis.

J. Auwerx, K. Schoonjans, C. Mataki, 2009, Cell metabolism.

Exploiting Chemical Toolboxes for the Expedited Generation of Tetracyclic Quinolines as a Novel Class of PXR Agonists.

Roccaldo Sardella, Andrea Carotti, Antonio Macchiarulo, 2018, ACS medicinal chemistry letters.

The hope and hype of ellagic acid and urolithins as ligands of SARS-CoV-2 Nsp5 and inhibitors of viral replication

A. Paciaroni, D. Francisci, F. Cantini, 2023, Journal of enzyme inhibition and medicinal chemistry.

Novel potent and selective bile acid derivatives as TGR5 agonists: biological screening, structure-activity relationships, and molecular modeling studies.

J. Auwerx, K. Schoonjans, A. Hofmann, 2008, Journal of medicinal chemistry.

Poly(ADP-ribose) Catabolism Triggers AMP-dependent Mitochondrial Energy Failure*

E. Rapizzi, A. Chiarugi, F. Moroni, 2009, The Journal of Biological Chemistry.

Descriptive structure-separation relationship studies in chiral ligand-exchange chromatography.

A. Massarotti, B. Natalini, R. Pellicciari, 2008, Journal of separation science.

Derived chromatographic indices as effective tools to study the self-aggregation process of bile acids.

B. Natalini, R. Pellicciari, A. Macchiarulo, 2009, Journal of pharmaceutical and biomedical analysis.

A back-door insight into the modulation of Src kinase activity by the polyamine spermidine

G. Mondanelli, C. Orabona, C. Volpi, 2023, eLife.

A microbially produced AhR ligand promotes a Tph1-driven tolerogenic program in multiple sclerosis

P. Puccetti, F. Fallarino, M. Pariano, 2024, Scientific reports.

Identification of a Compound Inhibiting Both the Enzymatic and Nonenzymatic Functions of Indoleamine 2,3-Dioxygenase 1.

M. T. Pallotta, A. Massarotti, A. Macchiarulo, 2024, ACS Pharmacology & Translational Science.

Epacadostat stabilizes the apo-form of IDO1 and signals a pro-tumorigenic pathway in human ovarian cancer cells

G. Mondanelli, M. L. Belladonna, C. Orabona, 2024, Frontiers in immunology.