All Stories

  1. Molecular Dynamics-Ensemble Docking and Biophysical Studies for Structure-Based Identification of Non-Amino Acidic Ligands of DDAH-1

    Article • Journal of Chemical Information and Modeling, August 2024, American Chemical Society (ACS)

    PhD Andrea Carotti

  2. Chromatographic enantioresolution and stereochemical characterization of synthetic cannabinoid receptor agonists with Whelk-O®1 chiral stationary phases under mass spectrometry compatible reversed-phase conditions: A study case with seized samples

    Article • Analytica Chimica Acta, August 2024, Elsevier

    PhD Andrea Carotti

  3. A journey in unraveling the enantiorecognition mechanism of 3,5-dinitrobenzoyl-amino acids with two Cinchona alkaloid-based chiral stationary phases: The power of molecular dynamic simulations

    Article • Analytica Chimica Acta, July 2024, Elsevier

    PhD Andrea Carotti

  4. Discovery and Structure–Activity Relationships of Novel ssDAF-12 Receptor Modulators

    Article • Journal of Medicinal Chemistry, February 2024, American Chemical Society (ACS)

    PhD Andrea Carotti

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

    Article • International Journal of Molecular Sciences, March 2023, MDPI AG

    PhD Andrea Carotti

  6. Multiple Heart-Cutting Two-Dimensional HPLC-UV Achiral–Chiral Analysis of Branched-Chain Amino Acids in Food Supplements under Environmentally Friendly Conditions

    Article • Separations, January 2023, MDPI AG

    PhD Andrea Carotti

  7. Synthesis and Characterization of Chiral Iridium Complexes Bearing Carbohydrate Functionalized Pyridincarboxamide Ligands and Their Application as Catalysts in the Asymmetric Transfer Hydrogenation of α-Ketoacids in Water

    Article • Organometallics, January 2023, American Chemical Society (ACS)

    PhD Andrea Carotti

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

    Article • Molecules, November 2022, MDPI AG

    PhD Andrea Carotti

  9. Novel analgesic/anti-inflammatory agents: 1,5-Diarylpyrrole nitrooxyethyl sulfides and related compounds as Cyclooxygenase-2 inhibitors containing a nitric oxide donor moiety endowed with vasorelaxant properties

    Article • European Journal of Medicinal Chemistry, November 2022, Elsevier

    PhD Andrea Carotti

  10. Combining molecular modeling approaches to establish the chromatographic enantiomer elution order in the absence of pure enantiomeric standards: A study case with two tetracyclic quinolines

    Article • Separation Science Plus, September 2022, Wiley

    PhD Andrea Carotti

  11. Elucidation of retention mechanism of dipeptides on a Ristocetin A-based chiral stationary phase using a combination of chromatographic and molecular simulation techniques

    Article • Journal of Chromatography A, May 2022, Elsevier

    PhD Andrea Carotti

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

    Article • International Journal of Molecular Sciences, April 2022, MDPI AG

    PhD Andrea Carotti

  13. Enantioseparation of novel anti-inflammatory chiral sulfoxides with two cellulose dichlorophenylcarbamate-based chiral stationary phases and polar-organic mobile phase(s)

    Article • Journal of Chromatography Open, November 2021, Elsevier

    PhD Andrea Carotti

  14. Efficient enantioresolution of aromatic α-hydroxy acids with Cinchona alkaloid-based zwitterionic stationary phases and volatile polar-ionic eluents

    Article • Analytica Chimica Acta, October 2021, Elsevier

    PhD Andrea Carotti

  15. Original enantioseparation of illicit fentanyls with cellulose-based chiral stationary phases under polar-ionic conditions

    Article • Journal of Chromatography A, April 2021, Elsevier

    PhD Andrea Carotti

  16. Recent advances in urea- and thiourea-containing compounds: focus on innovative approaches in medicinal chemistry and organic synthesis

    Article • RSC Medicinal Chemistry, January 2021, Royal Society of Chemistry

    PhD Andrea Carotti

  17. Synthesis and biological activity of cyclopropyl Δ7-dafachronic acids as DAF-12 receptor ligands

    Article • Organic & Biomolecular Chemistry, January 2021, Royal Society of Chemistry

    PhD Andrea Carotti

  18. Profiling calcium-dependent interactions between Sorcin and intrinsically disordered regions of human proteome

    Article • Biochimica et Biophysica Acta (BBA) - General Subjects, August 2020, Elsevier

    PhD Andrea Carotti

  19. Integrating experimental and computational techniques to study chromatographic enantioresolutions of chiral tetrahydroindazole derivatives

    Article • Journal of Chromatography A, August 2020, Elsevier

    PhD Andrea Carotti

  20. Fragment-based Design of Zwitterionic, Strong Cation- and Weak Anion-Exchange Type Mixed-mode Liquid Chromatography Ligands and their Chromatographic Exploration

    Article • Journal of Chromatography A, April 2020, Elsevier

    PhD Andrea Carotti

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

    Article • ChemMedChem, March 2020, Wiley

    PhD Andrea Carotti

  22. Chromatograpic resolution of phenylethanolic-azole racemic compounds highlighted stereoselective inhibition of heme oxygenase-1 by (R)-enantiomers

    Article • Bioorganic Chemistry, March 2020, Elsevier

    PhD Andrea Carotti, Professor Antonio Rescifina

  23. Binding modes identification through molecular dynamic simulations: a case study with carnosine enantiomers and the Teicoplanin A2‐2‐based chiral stationary phase

    Article • Journal of Separation Science, February 2020, Wiley

    PhD Andrea Carotti

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

    Article • Journal of Chemical Information and Modeling, February 2020, American Chemical Society (ACS)

    PhD Andrea Carotti

  25. Enantioselective HPLC Analysis to Assist the Chemical Exploration of Chiral Imidazolines

    Article • Molecules, February 2020, MDPI AG

    PhD Andrea Carotti

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

    Article • TrAC Trends in Analytical Chemistry, January 2020, Elsevier

    PhD Andrea Carotti

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

    Article • ChemMedChem, November 2019, Wiley

    PhD Andrea Carotti

  28. Mixed-mode Chromatography Characteristics of Chiralpak ZWIX(+) and ZWIX(–) and Elucidation of their Chromatographic Orthogonality for LC×LC Application

    Article • Analytica Chimica Acta, September 2019, Elsevier

    PhD Andrea Carotti

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

    Article • ACS Medicinal Chemistry Letters, January 2019, American Chemical Society (ACS)

    PhD Andrea Carotti

  30. Dissecting the allosteric FXR modulation: a chemical biology approach using guggulsterone as a chemical tool

    Article • MedChemComm, January 2019, Royal Society of Chemistry

    PhD Andrea Carotti

  31. Hydrophilic interaction liquid chromatography of aminoglycoside antibiotics with a diol-type stationary phase

    Article • Analytica Chimica Acta, August 2018, Elsevier

    PhD Andrea Carotti

  32. α-Amino-β-carboxymuconate-ε-semialdehyde Decarboxylase (ACMSD) Inhibitors as Novel Modulators of De Novo Nicotinamide Adenine Dinucleotide (NAD+) Biosynthesis

    Article • Journal of Medicinal Chemistry, January 2018, American Chemical Society (ACS)

    PhD Andrea Carotti

  33. Elucidation of the Chromatographic Enantiomer Elution Order Through Computational Studies

    Article • Mini-Reviews in Medicinal Chemistry, January 2018, Bentham Science Publishers

    PhD Andrea Carotti

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

    Article • European Journal of Medicinal Chemistry, January 2018, Elsevier

    PhD Andrea Carotti

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

    Article • Journal of Separation Science, December 2017, Wiley

    PhD Andrea Carotti

  36. Targeting Wnt-driven cancers: Discovery of novel tankyrase inhibitors

    Article • European Journal of Medicinal Chemistry, December 2017, Elsevier

    PhD Andrea Carotti

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

    Article • Future Medicinal Chemistry, August 2017, Future Science

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  38. Reshaping antibiotics through hydrophobic drug-bile acid ionic complexation enhances activity against Staphylococcus aureus biofilms

    Article • International Journal of Pharmaceutics, August 2017, Elsevier

    PhD Andrea Carotti, Prof stefano giovagnoli

  39. Enantioresolution and stereochemical characterization of two chiral sulfoxides endowed with COX-2 inhibitory activity

    Article • Chirality, July 2017, Wiley

    PhD Andrea Carotti, Professor Benedetto Natalini

  40. A rational approach to elucidate human monoamine oxidase molecular selectivity

    Article • European Journal of Pharmaceutical Sciences, April 2017, Elsevier

    PhD Andrea Carotti

  41. N-Decyl-S-trityl-(R)-cysteine, a new chiral selector for “green” ligand-exchange chromatography applications

    Article • Journal of Pharmaceutical and Biomedical Analysis, February 2017, Elsevier

    PhD Andrea Carotti, Maura Marinozzi

  42. 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

    Article • Journal of Medicinal Chemistry, October 2016, American Chemical Society (ACS)

    PhD Andrea Carotti

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

    Article • European Journal of Medicinal Chemistry, October 2016, Elsevier

    PhD Andrea Carotti

  44. The “racemic approach” in the evaluation of the enantiomeric NorA efflux pump inhibition activity of 2-phenylquinoline derivatives

    Article • Journal of Pharmaceutical and Biomedical Analysis, September 2016, Elsevier

    PhD Andrea Carotti

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

    Article • Molecular Informatics, July 2016, Wiley

    PhD Andrea Carotti

  46. 4,5-Diarylisoxazol-3-carboxylic acids: A new class of leukotriene biosynthesis inhibitors potentially targeting 5-lipoxygenase-activating protein (FLAP)

    Article • European Journal of Medicinal Chemistry, May 2016, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  47. Mechanistic considerations of enantiorecognition on novel Cinchona alkaloid-based zwitterionic chiral stationary phases from the aspect of the separation of trans-paroxetine enantiomers as model compounds

    Article • Journal of Pharmaceutical and Biomedical Analysis, May 2016, Elsevier

    PhD Andrea Carotti

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

    Article • Future Medicinal Chemistry, January 2016, Future Science

    ANTONIO MACCHIARULO, PhD Andrea Carotti, Maura Marinozzi

  49. Quinine-Based Zwitterionic Chiral Stationary Phase as a Complementary Tool for Peptide Analysis: Mobile Phase Effects on Enantio- and Stereoselectivity of Underivatized Oligopeptides

    Article • Chirality, October 2015, Wiley

    Professor Michael Laemmerhofer, PhD Andrea Carotti

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

    Article • ChemMedChem, October 2015, Wiley

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  51. Diastereo- and enantioseparation of a Nα-Boc amino acid with a zwitterionic quinine-based stationary phase: Focus on the stereorecognition mechanism

    Article • Analytica Chimica Acta, July 2015, Elsevier

    PhD Andrea Carotti, Maura Marinozzi

  52. N-Aryl-5-aminopyrazole: A Versatile Architecture in Medicinal Chemistry

    Article • Mini-Reviews in Medicinal Chemistry, March 2015, Bentham Science Publishers

    Maura Marinozzi, PhD Andrea Carotti

  53. Beyond Bile Acids: Targeting Farnesoid X Receptor (FXR) with Natural and Synthetic Ligands

    Article • Current Topics in Medicinal Chemistry, November 2014, Bentham Science Publishers

    ANTONIO MACCHIARULO, PhD Andrea Carotti, Maura Marinozzi

  54. Scaffold hopping approach on the route to selective tankyrase inhibitors

    Article • European Journal of Medicinal Chemistry, November 2014, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, October 2014, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  56. Enantioresolution, stereochemical characterization and biological activity of a chiral large-conductance calcium-activated potassium channel opener

    Article • Journal of Chromatography A, October 2014, Elsevier

    PhD Andrea Carotti

  57. Ketoprofen enantioseparation with a Cinchona alkaloid based stationary phase: Enantiorecognition mechanism and release studies

    Article • Journal of Separation Science, August 2014, Wiley

    Professor Benedetto Natalini, PhD Andrea Carotti

  58. Flow synthesis and biological activity of aryl sulfonamides as selective carbonic anhydrase IX and XII inhibitors

    Article • Bioorganic & Medicinal Chemistry Letters, August 2014, Elsevier

    PhD Andrea Carotti

  59. Chromatographic separation of free dafachronic acid epimers with a novel triazole click quinidine-based chiral stationary phase

    Article • Journal of Chromatography A, April 2014, Elsevier

    PhD Andrea Carotti

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

    Article • Journal of Medicinal Chemistry, March 2014, American Chemical Society (ACS)

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  61. One-pot, telescoped synthesis of N-aryl-5-aminopyrazoles from anilines in environmentally benign conditions

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Maura Marinozzi, PhD Andrea Carotti, Maura Marinozzi

  62. From Polypharmacology to Target Specificity: The Case of PARP Inhibitors

    Article • Current Topics in Medicinal Chemistry, December 2013, Bentham Science Publishers

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  63. Synthesis and Biological Evaluation of Direct Thrombin Inhibitors Bearing 4-(Piperidin-1-yl)pyridine at the P1 Position with Potent Anticoagulant Activity

    Article • Journal of Medicinal Chemistry, October 2013, American Chemical Society (ACS)

    PhD Dr. Rocco Caliandro, PhD Andrea Carotti

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

    Article • Journal of Molecular Graphics and Modelling, September 2013, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  65. Asymmetric synthesis of the four diastereoisomers of a novel non-steroidal farnesoid X receptor (FXR) agonist: Role of the chirality on the biological activity

    Article • Bioorganic & Medicinal Chemistry, July 2013, Elsevier

    PhD Andrea Carotti, Maura Marinozzi

  66. Navigations of chemical space to further the understanding of polypharmacology in human nuclear receptors

    Article • MedChemComm, January 2013, Royal Society of Chemistry

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • Journal of Chromatography A, December 2012, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • Bioorganic & Medicinal Chemistry, June 2012, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti, Maura Marinozzi

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

    Article • Bioorganic & Medicinal Chemistry, April 2011, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • MedChemComm, January 2011, Royal Society of Chemistry

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • MedChemComm, January 2011, Royal Society of Chemistry

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • Journal of Chemical Information and Computer Sciences, August 2010, American Chemical Society (ACS)

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, December 2009, Elsevier

    ANTONIO MACCHIARULO, PhD Andrea Carotti

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

    Article • Proteins Structure Function and Bioinformatics, November 2009, Wiley

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  75. Fluorinated Benzyloxyphenyl Piperidine-4-carboxamides with Dual Function against Thrombosis: Inhibitors of Factor Xa and Platelet Aggregation

    Article • Journal of Medicinal Chemistry, February 2009, American Chemical Society (ACS)

    PhD Andrea Carotti

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

    Article • Journal of Chemical Information and Computer Sciences, October 2008, American Chemical Society (ACS)

    ANTONIO MACCHIARULO, PhD Andrea Carotti

  77. Sequence Variants in Kynurenine Aminotransferase II (KAT II) Orthologs Determine Different Potencies of the InhibitorS-ESBA

    Article • ChemMedChem, August 2008, Wiley

    ANTONIO MACCHIARULO, PhD Andrea Carotti, Maura Marinozzi

  78. An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors

    Article • Journal of Chemical Information and Computer Sciences, June 2008, American Chemical Society (ACS)

    PhD Andrea Carotti

  79. Synthesis and Monoamine Oxidase Inhibitory Activity of New Pyridazine-, Pyrimidine- and 1,2,4-Triazine-Containing Tricyclic Derivatives

    Article • Journal of Medicinal Chemistry, November 2007, American Chemical Society (ACS)

    PhD Andrea Carotti

  80. Ester derivatives of annulated tetrahydroazocines: A new class of selective acetylcholinesterase inhibitors

    Article • Bioorganic & Medicinal Chemistry, November 2006, Elsevier

    PhD Andrea Carotti

  81. Structural Insights into Monoamine Oxidase Inhibitory Potency and Selectivity of 7-Substituted Coumarins from Ligand- and Target-Based Approaches

    Article • Journal of Medicinal Chemistry, August 2006, American Chemical Society (ACS)

    PhD Andrea Carotti

  82. The natural mutation by deletion of Lys9 in the thrombin A-chain affects the pKa value of catalytic residues, the overall enzyme's stability and conformational transitions linked to Na+ binding

    Article • FEBS Journal, January 2006, Wiley

    PhD Andrea Carotti

  83. Lipophilicity-related inhibition of blood platelet aggregation by nipecotic acid anilides

    Article • European Journal of Pharmaceutical Sciences, June 2004, Elsevier

    PhD Andrea Carotti

  84. A Natural Prothrombin Mutant Reveals an Unexpected Influence of A-chain Structure on the Activity of Human  -Thrombin

    Article • Journal of Biological Chemistry, January 2004, American Society for Biochemistry & Molecular Biology (ASBMB)

    PhD Andrea Carotti

  85. High affinity central benzodiazepine receptor ligands. Part 3: insights into the pharmacophore and pattern recognition study of intrinsic activities of pyrazolo[4,3- c ]quinolin-3-ones

    Article • Bioorganic & Medicinal Chemistry, November 2003, Elsevier

    PhD Andrea Carotti

  86. Investigation on the antiplatelet activity of pyrrolo[3,2-c]pyridine-containing compounds

    Article • Journal of Pharmacy and Pharmacology, March 2003, Wiley

    PhD Andrea Carotti

  87. Natural and synthetic geiparvarins are strong and selective MAO-B inhibitors. synthesis and SAR studies

    Article • Bioorganic & Medicinal Chemistry Letters, December 2002, Elsevier

    PhD Andrea Carotti

  88. Article • Journal of Computer-Aided Molecular Design, January 2002, Springer Science + Business Media

    PhD Andrea Carotti