List of works - Antonio Macchiarulo

(S)-(-)-alpha,alpha-Di(2-naphthyl)-2-pyrrolidinemethanol, a useful tool to study the recognition mechanism in chiral ligand-exchange chromatography.

scientific article published in January 2007

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

scientific article

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

scholarly article by Erden Banoglu et al published May 2016 in European Journal of Medicinal Chemistry

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

scientific article published on 13 February 2017

Advances in indoleamine 2,3-dioxygenase 1 medicinal chemistry

scientific article published on 16 May 2017

AhR-Mediated, Non-Genomic Modulation of IDO1 Function

scientific article

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

scientific article published on 01 March 2011

Aryl hydrocarbon receptor control of a disease tolerance defence pathway

scientific article

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

scientific article

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

scientific article published on 20 December 2017

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

scientific article published in June 2003

Binding modes of noncompetitive AMPA antagonists: a computational approach

scientific article

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

scientific article

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

scientific article published on 27 February 2006

Bulky 1,4-benzoxazine derivatives with antifungal activity.

scientific article published on 3 May 2009

Charting the chemical space of target sites: insights into the binding modes of amine and amidine groups.

scientific article published in April 2009

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

scientific article published on 22 May 2010

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

scientific article published on August 16, 2012

Class IA PI3Ks regulate subcellular and functional dynamics of IDO1

scientific article published on 07 November 2020

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

scientific article published on 28 October 2016

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

scientific article published on 08 October 2010

Concepts and Molecular Aspects in the Polypharmacology of PARP-1 Inhibitors.

scientific article published on October 2015

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

scientific article published in November 2008

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

scientific article published on 06 November 2008

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

scientific article published in July 2008

Design, Synthesis, Crystallographic Studies, and Preliminary Biological Appraisal of New Substituted Triazolo[4,3- b ]pyridazin-8-amine Derivatives as Tankyrase Inhibitors

scientific article

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

scientific article published on 14 November 2008

Design, synthesis and preliminary evaluation of novel 3'-substituted carboxycyclopropylglycines as antagonists at group 2 metabotropic glutamate receptors.

scientific article published in December 2001

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

scientific article

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

scientific article published on 04 October 2016

Discovery of 6alpha-ethyl-23(S)-methylcholic acid (S-EMCA, INT-777) as a potent and selective agonist for the TGR5 receptor, a novel target for diabesity.

scientific article published in December 2009

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

scientific article published on 30 September 2016

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

scientific article published on 01 February 2005

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

scientific article published on 01 August 2006

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

scientific article published on 01 April 2004

Exploring the effect of PARP-1 flexibility in docking studies

scientific article

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

scientific article published on 03 May 2007

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

scientific article

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

scientific article

Fragment-based approach to identify IDO1 inhibitor building blocks.

scientific article

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

scientific article published on 20 January 2012

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 (BRAF(V599lns)).

scientific article published in January 2006

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

scientific article published on 14 December 2006

Homology model of the multidrug transporter LmrA from Lactococcus lactis

article

Identification by virtual screening and in vitro testing of human DOPA decarboxylase inhibitors

scientific article

Immunotherapy… a pursuit race to tomorrow's medicines.

scientific article

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

scientific article published on 11 February 2014

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

scientific article published on September 30, 2010

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

scientific article published on 22 July 2014

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

scientific article

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

scientific article published on 7 September 2016

Ligand binding and functional selectivity of L-tryptophan metabolites at the mouse aryl hydrocarbon receptor (mAhR).

scientific article published on 21 November 2014

Ligand selectivity and competition between enzymes in silico

scientific article

MDM2/MDMX inhibitor peptide: WO2008106507.

scientific article published in May 2009

Mapping human metabolic pathways in the small molecule chemical space

scientific article published in October 2009

Mechanistic Aspects and Applications of Chiral Ligand-Exchange Chromatography

scientific article published on January 2011

Metabotropic glutamate receptors: a structural view point.

scientific article

Metabotropic glutamate receptors: structure and new subtype-selective ligands.

scientific article

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

scientific article published on 01 December 1999

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

scientific article published on 01 November 2001

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

scientific article published on 01 May 2005

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

scientific article

Molecular field analysis and 3D-quantitative structure-activity relationship study (MFA 3D-QSAR) unveil novel features of bile acid recognition at TGR5.

scientific article published on 13 August 2008

Molecular interaction fields and 3D-QSAR studies of p53-MDM2 inhibitors suggest additional features of ligand-target interaction

scientific article

Nongenomic actions of bile acids. Synthesis and preliminary characterization of 23- and 6,23-alkyl-substituted bile acid derivatives as selective modulators for the G-protein coupled receptor TGR5.

scientific article published on 9 August 2007

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

scientific article published on 02 May 2006

Novel polymorphisms of nuclear receptor SHP associated with functional and structural changes

scientific article published on June 2010

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

scientific article

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

scientific article published on 01 August 2007

Patented TGR5 modulators: a review (2006 - present).

scientific article published on 06 October 2012

Pharmacophore model for bile acids recognition by the FPR receptor

scientific article published on 01 May 2006

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

scientific article published on 01 July 1999

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

scientific article

Poly(ADP-ribose) catabolism triggers AMP-dependent mitochondrial energy failure

scientific article published on May 2009

Probing the Binding Site of Bile Acids in TGR5.

scientific article

Protective effects of Commiphora erythraea resin constituents against cellular oxidative damage.

scientific article

Puzzling over MDM4-p53 network

scientific article published on 22 April 2010

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

scientific article published on 20 April 2012

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.

scientific article

QSAR study of anticonvulsant negative allosteric modulators of the AMPA receptor

scientific article published in March 2004

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

scientific article

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

scientific article

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

scientific article published in March 2008

Scaffold hopping approach on the route to selective tankyrase inhibitors

scientific article published on 5 October 2014

Sequence variants in kynurenine aminotransferase II (KAT II) orthologs determine different potencies of the inhibitor S-ESBA.

scientific article

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

scientific article published on 19 December 2016

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

scientific article published in August 2002

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

scientific article published on 01 March 2006

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

scientific article published on 5 July 2016

Synthesis and quantitative structure-property relationships of side chain-modified hyodeoxycholic acid derivatives.

scientific article published on 30 August 2013

Synthesis, docking studies and anti-inflammatory activity of 4,5,6,7-tetrahydro-2H-indazole derivatives

scientific article published on 06 March 2007

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

scientific article

TGR5-mediated bile acid sensing controls glucose homeostasis

scientific article

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

scientific article published on 02 November 2019

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

scientific article

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

scientific article published on 10 September 2015

Targeting the conformational transitions of MDM2 and MDMX: insights into dissimilarities and similarities of p53 recognition

scientific article published in October 2008

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

scientific article published in November 2009

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

scientific article published on 21 December 2015

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

scientific article

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

scientific article published in September 2003

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

scientific article published on 14 November 2019

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

scientific article published on 9 November 2005

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?

scientific article

List of works by Antonio Macchiarulo

(S)-(-)-alpha,alpha-Di(2-naphthyl)-2-pyrrolidinemethanol, a useful tool to study the recognition mechanism in chiral ligand-exchange chromatography.

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

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

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

Advances in indoleamine 2,3-dioxygenase 1 medicinal chemistry

AhR-Mediated, Non-Genomic Modulation of IDO1 Function

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

Aryl hydrocarbon receptor control of a disease tolerance defence pathway

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

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

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

Binding modes of noncompetitive AMPA antagonists: a computational approach

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

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

Bulky 1,4-benzoxazine derivatives with antifungal activity.

Charting the chemical space of target sites: insights into the binding modes of amine and amidine groups.

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

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

Class IA PI3Ks regulate subcellular and functional dynamics of IDO1

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

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

Concepts and Molecular Aspects in the Polypharmacology of PARP-1 Inhibitors.

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

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

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

Design, Synthesis, Crystallographic Studies, and Preliminary Biological Appraisal of New Substituted Triazolo[4,3- b ]pyridazin-8-amine Derivatives as Tankyrase Inhibitors

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

Design, synthesis and preliminary evaluation of novel 3'-substituted carboxycyclopropylglycines as antagonists at group 2 metabotropic glutamate receptors.

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

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

Discovery of 6alpha-ethyl-23(S)-methylcholic acid (S-EMCA, INT-777) as a potent and selective agonist for the TGR5 receptor, a novel target for diabesity.

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

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

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

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

Exploring the effect of PARP-1 flexibility in docking studies

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

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

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

Fragment-based approach to identify IDO1 inhibitor building blocks.

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

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 (BRAF(V599lns)).

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

Homology model of the multidrug transporter LmrA from Lactococcus lactis

Identification by virtual screening and in vitro testing of human DOPA decarboxylase inhibitors

Immunotherapy… a pursuit race to tomorrow's medicines.

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

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

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

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

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

Ligand binding and functional selectivity of L-tryptophan metabolites at the mouse aryl hydrocarbon receptor (mAhR).

Ligand selectivity and competition between enzymes in silico

MDM2/MDMX inhibitor peptide: WO2008106507.

Mapping human metabolic pathways in the small molecule chemical space

Mechanistic Aspects and Applications of Chiral Ligand-Exchange Chromatography

Metabotropic glutamate receptors: a structural view point.

Metabotropic glutamate receptors: structure and new subtype-selective ligands.

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

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

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

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

Molecular field analysis and 3D-quantitative structure-activity relationship study (MFA 3D-QSAR) unveil novel features of bile acid recognition at TGR5.

Molecular interaction fields and 3D-QSAR studies of p53-MDM2 inhibitors suggest additional features of ligand-target interaction

Nongenomic actions of bile acids. Synthesis and preliminary characterization of 23- and 6,23-alkyl-substituted bile acid derivatives as selective modulators for the G-protein coupled receptor TGR5.

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

Novel polymorphisms of nuclear receptor SHP associated with functional and structural changes

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

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

Patented TGR5 modulators: a review (2006 - present).

Pharmacophore model for bile acids recognition by the FPR receptor

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

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

Poly(ADP-ribose) catabolism triggers AMP-dependent mitochondrial energy failure

Probing the Binding Site of Bile Acids in TGR5.

Protective effects of Commiphora erythraea resin constituents against cellular oxidative damage.

Puzzling over MDM4-p53 network

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

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.