All Stories

  1. Second‐generation prokineticin PKR 1 receptor agonists: Advancing cardioprotection against chemotherapy‐induced toxicity

    Article • British Journal of Pharmacology, March 2026, Wiley

    Dr Simone Brogi

  2. Dimeric Anthraquinone Rugulosin A Induces Apoptosis in Lung Adenocarcinoma and Targets PI3K/AKT/MAPK Pathways In Silico

    Article • ACS Omega, March 2026, American Chemical Society (ACS)

    Dr Simone Brogi

  3. Quinazolinone-Based PqsR Modulators Suppress Quorum-Sensing–Driven Virulence in Pseudomonas aeruginosa

    Article • ACS Infectious Diseases, February 2026, American Chemical Society (ACS)

    Dr Simone Brogi, Dr Stefania Butini

  4. Discovery of thieno[2,3- d ]pyrimidine-based dual Aurora B/VEGFR-2 inhibitors with potent anticancer activity: molecular docking, mechanistic studies, and in vivo ...

    Article • RSC Advances, January 2026, Royal Society of Chemistry

    Dr Simone Brogi

  5. Plasminogen–cyclodextrin aerosol for ARDS: activity retention in simulated oxygen therapy and inflammation-triggered clot lysis

    Article • International Journal of Pharmaceutics, December 2025, Elsevier

    Dr Simone Brogi

  6. Pharmacological Investigation of a Novel Resveratrol-like SIRT1 Activator Endowed with a Cardioprotective Profile

    Article • Molecules, November 2025, MDPI AG

    Dr Simone Brogi

  7. DNA gyrase-inhibitory antimicrobial anthraquinone from the endophytic Sordariomycetes fungus Diaporthe perseae

    Article • Archives of Microbiology, August 2025, Springer Science + Business Media

    Dr Simone Brogi

  8. Exploring Type II Diabetes Inhibitors from Genus Daphne Plant-species: An Integrated Computational Study

    Article • Combinatorial Chemistry & High Throughput Screening, May 2025, Bentham Science Publishers

    Dr Simone Brogi

  9. Novel Antiviral Agents: Synthesis, Molecular Modelling Studies and Biological Investigation, 2nd Edition

    Article • Viruses, April 2025, MDPI AG

    Dr Simone Brogi

  10. Combining Subtractive Genomics with Computer-Aided Drug Discovery Techniques to Effectively Target S. sputigena in Periodontitis

    Article • Computation, February 2025, MDPI AG

    Dr Simone Brogi

  11. Microbial Fermentation in Food and Beverage Industries: Innovations, Challenges, and Opportunities

    Article • Foods, January 2025, MDPI AG

    Dr Simone Brogi

  12. Synthesis and biological investigation of peptidomimetic SARS‐CoV‐2 main protease inhibitors bearing quinoline‐based heterocycles at P3

    Article • Archiv der Pharmazie, January 2025, Wiley

    Dr Simone Brogi

  13. Antitumor Activity and Multi-Target Mechanism of Phenolic Schiff Bases Bearing Methanesulfonamide Fragments: Cell Cycle Analysis and a Molecular Modeling Study

    Article • International Journal of Molecular Sciences, December 2024, MDPI AG

    Dr Simone Brogi

  14. Carotenoid Interactions with PCSK9: Exploring Novel Cholesterol-Lowering Strategies

    Article • Pharmaceuticals, November 2024, MDPI AG

    Dr Simone Brogi

  15. Intermittent Fasting: Myths, Fakes and Truth on This Dietary Regimen Approach

    Article • Foods, June 2024, MDPI AG

    Dr Simone Brogi

  16. Intermittent Fasting: Myths, Fakes and Truth on this Dietary Regimen Approach

    Article • May 2024, MDPI AG

    Dr Simone Brogi

  17. Globospiramine Exhibits Inhibitory and Fungicidal Effects against Candida albicans via Apoptotic Mechanisms

    Article • Biomolecules, May 2024, MDPI AG

    Dr Simone Brogi

  18. Globospiramine from Voacanga globosa Exerts Robust Cytotoxic and Antiproliferative Activities on Cancer Cells by Inducing Caspase-Dependent Apoptosis in A549 Cells and Inhibiting MAPK14 (p38α): In Vitro and Computational Investigations

    Article • Cells, April 2024, MDPI AG

    Dr Simone Brogi

  19. Globospiramine Exhibits Inhibitory and Fungicidal Effects against <i>Candida albicans </i>via Apoptotic Mechanisms

    Article • April 2024, MDPI AG

    Dr Simone Brogi

  20. Natural products as non-covalent and covalent modulators of the KEAP1/NRF2 pathway exerting antioxidant effects

    Article • European Journal of Medicinal Chemistry, April 2024, Elsevier

    Dr Simone Brogi

  21. A virtual insight into mushroom secondary metabolites: 3D-QSAR, docking, pharmacophore-based analysis and molecular modeling to analyze their anti-breast cancer potential

    Article • Journal of Biomolecular Structure and Dynamics, February 2024, Taylor & Francis

    Dr Simone Brogi

  22. Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization

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

    Dr Simone Brogi, Dr Stefania Butini

  23. Multi‐Technique Approach to Identify Potent Antimicrobial Agents from Calotropis procera: Insight into Pharmacophore Modeling, Molecular docking, MD simulation, and DFT Approaches

    Article • ChemistrySelect, January 2024, Wiley

    Dr Simone Brogi

  24. ExploringCitrus sinensisPhytochemicals as Potential Inhibitors for Breast Cancer Genes BRCA1 and BRCA2 Using Pharmacophore Modeling, Molecular Docking, MD Simulations, and DFT Analysis

    Article • ACS Omega, January 2024, American Chemical Society (ACS)

    Dr Simone Brogi

  25. Lithocholic acid derivatives as potent modulators of the nuclear receptor RORγt

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Simone Brogi

  26. Synthesis, enzyme inhibition assay, and molecular modeling study of novel pyrazolines linked to 4-methylsulfonylphenyl scaffold: antitumor activity and cell cycle analysis

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr Simone Brogi

  27. In Silico Identification of Natural Products and World-Approved Drugs Targeting the KEAP1/NRF2 Pathway Endowed with Potential Antioxidant Profile

    Article • Computation, December 2023, MDPI AG

    Dr Simone Brogi

  28. Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel SARS-CoV-2 NSP3 Mac1 Domain Inhibitors

    Article • Viruses, November 2023, MDPI AG

    Dr Simone Brogi

  29. Novel Antiviral Agents: Synthesis, Molecular Modelling Studies and Biological Investigation

    Article • Viruses, October 2023, MDPI AG

    Dr Simone Brogi

  30. Computation to Fight SARS-CoV-2 (COVID-19)

    Article • Computation, September 2023, MDPI AG

    Dr Simone Brogi

  31. Development of Quinazolinone Derivatives as Modulators of Virulence Factors of Pseudomonas aeruginosa Cystic Fibrosis Strains

    Article • Molecules, September 2023, MDPI AG

    Dr Simone Brogi, Dr Stefania Butini

  32. Targeting Opioid Receptors in Addiction and Drug Withdrawal: Where Are We Going?

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

    Dr Simone Brogi

  33. Identification of Sesamin from Sesamum indicum as a Potent Antifungal Agent Using an Integrated in Silico and Biological Screening Platform

    Article • Molecules, June 2023, MDPI AG

    Dr Simone Brogi

  34. Disruption of Irisin Dimerization by FDA-Approved Drugs: A Computational Repurposing Approach for the Potential Treatment of Lipodystrophy Syndromes

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

    Dr Simone Brogi

  35. Design, synthesis, and biological investigation of oxadiazolyl, thiadiazolyl, and pyrimidinyl linked antipyrine derivatives as potential non-acidic anti-inflammatory agents

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, January 2023, Taylor & Francis

    Dr Simone Brogi

  36. Front Cover: Synthesis of Unsymmetrical Squaramides as Allosteric GSK‐3β Inhibitors Promoting β‐Catenin‐Mediated Transcription of TCF/LEF in Retinal Pigment Epithelial Cells (ChemMedChem 24/2022)

    Article • ChemMedChem, December 2022, Wiley

    Dr Simone Brogi

  37. Resveratrol-like Compounds as SIRT1 Activators

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

    Dr Simone Brogi

  38. New Visions on Natural Products and Cancer Therapy: Autophagy and Related Regulatory Pathways

    Article • Cancers, November 2022, MDPI AG

    Prof. Antoni Sureda, Dr Simone Brogi

  39. Synthesis of Unsymmetrical Squaramides as Allosteric GSK‐3β Inhibitors Promoting β‐Catenin‐Mediated Transcription of TCF/LEF in Retinal Pigment Epithelial Cells

    Article • ChemMedChem, October 2022, Wiley

    Dr Simone Brogi

  40. Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors

    Article • Journal of Biological Chemistry, October 2022, Elsevier

    Dr Simone Brogi

  41. Luteolin-Induced Activation of Mitochondrial BKCa Channels: Undisclosed Mechanism of Cytoprotection

    Article • Antioxidants, September 2022, MDPI AG

    Dr Simone Brogi

  42. In Vitro and In Silico Analyses of New Cinnamid and Rosmarinic Acid-Derived Compounds Biosynthesized in Escherichia coli as Leishmania amazonensis Arginase Inhibitors

    Article • Pathogens, September 2022, MDPI AG

    Dr Simone Brogi

  43. Characterization of stenocephol from Seriphidium stenocephalum as potent HepG2 cell growth and glycogen phosphorylase inhibitor

    Article • Natural Product Research, August 2022, Taylor & Francis

    Dr Simone Brogi

  44. Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis

    Article • Journal of Molecular Modeling, August 2022, Springer Science + Business Media

    Dr Simone Brogi

  45. Azetidin-2-one-based small molecules as dual hHDAC6/HDAC8 inhibitors: Investigation of their mechanism of action and impact of dual inhibition profile on cell viability

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

    Dr Simone Brogi

  46. Combinatorial approaches for novel cardiovascular drug discovery: a review of the literature

    Article • Expert Opinion on Drug Discovery, July 2022, Taylor & Francis

    Dr Simone Brogi

  47. Optimization of Potent and Specific Trypanothione Reductase Inhibitors: A Structure-Based Drug Discovery Approach

    Article • ACS Infectious Diseases, July 2022, American Chemical Society (ACS)

    Dr Simone Brogi, Dr Stefania Butini

  48. Pro-Apoptotic Activity of the Marine Sponge Dactylospongia elegans Metabolites Pelorol and 5-epi-Ilimaquinone on Human 501Mel Melanoma Cells

    Article • Marine Drugs, June 2022, MDPI AG

    Dr Simone Brogi

  49. In Silico Analysis of Peptide-Based Derivatives Containing Bifunctional Warheads Engaging Prime and Non-Prime Subsites to Covalent Binding SARS-CoV-2 Main Protease (Mpro)

    Article • Computation, May 2022, MDPI AG

    Dr Simone Brogi, Dr Stefania Butini

  50. Design and synthesis of multifunctional microtubule targeting agents endowed with dual pro-apoptotic and anti-autophagic efficacy

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

    Dr Simone Brogi

  51. Design and Synthesis of Oligopeptidic Parvulin Inhibitors

    Article • ChemMedChem, April 2022, Wiley

    Dr Simone Brogi, Dr Stefania Butini

  52. Covalent Reversible Inhibitors of Cysteine Proteases Containing the Nitrile Warhead: Recent Advancement in the Field of Viral and Parasitic Diseases

    Article • Molecules, April 2022, MDPI AG

    Dr Simone Brogi, Dr Stefania Butini

  53. Virtual Combinatorial Library Screening of Quinadoline B Derivatives against SARS-CoV-2 RNA-Dependent RNA Polymerase

    Article • Computation, January 2022, MDPI AG

    Dr Simone Brogi

  54. H2S donating corticosteroids: Design, synthesis and biological evaluation in a murine model of asthma

    Article • Journal of Advanced Research, January 2022, Elsevier

    Dr Simone Brogi

  55. Combinatorial library screening of quinadoline B derivatives against SARS-CoV-2 RNA-dependent RNA polymerase

    Article • December 2021, American Chemical Society (ACS)

    Dr Simone Brogi

  56. Artificial Intelligence in Translational Medicine

    Article • International Journal of Translational Medicine, November 2021, MDPI AG

    Dr Simone Brogi

  57. Artificial Intelligence in Translational Medicine

    Article • October 2021, MDPI AG

    Dr Simone Brogi

  58. Improving Curcumin Bioavailability: Current Strategies and Future Perspectives

    Article • Pharmaceutics, October 2021, MDPI AG

    Dr Simone Brogi

  59. Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand- and structure-based virtual screening

    Article • Computers in Biology and Medicine, October 2021, Elsevier

    Dr Simone Brogi

  60. Identification of novel SIRT1 activators endowed with cardioprotective profile

    Article • European Journal of Pharmaceutical Sciences, October 2021, Elsevier

    Dr Simone Brogi

  61. Myxobacterial depsipeptide chondramides interrupt SARS-CoV-2 entry by targeting its broad, cell tropic spike protein

    Article • Journal of Biomolecular Structure and Dynamics, August 2021, Taylor & Francis

    Dr Simone Brogi

  62. In silico analysis of RNA-dependent RNA polymerase of the SARS-CoV-2 and therapeutic potential of existing antiviral drugs

    Article • Computers in Biology and Medicine, August 2021, Elsevier

    Dr Simone Brogi

  63. Harnessing the Role of HDAC6 in Idiopathic Pulmonary Fibrosis: Design, Synthesis, Structural Analysis, and Biological Evaluation of Potent Inhibitors

    Article • Journal of Medicinal Chemistry, July 2021, American Chemical Society (ACS)

    Dr Simone Brogi

  64. Selective Fatty Acid Amide Hydrolase Inhibitors as Potential Novel Antiepileptic Agents

    Article • ACS Chemical Neuroscience, April 2021, American Chemical Society (ACS)

    Dr Simone Brogi

  65. Computer-Based Approaches for Determining the Pharmacological Profile of 5-(3-Nitro-Arylidene)-Thiazolidine-2,4-Dione

    Article • Biointerface Research in Applied Chemistry, March 2021, AMG Transcend Association

    Dr Simone Brogi

  66. Novel quinolone-based potent and selective HDAC6 inhibitors: Synthesis, molecular modeling studies and biological investigation

    Article • European Journal of Medicinal Chemistry, February 2021, Elsevier

    Dr Simone Brogi

  67. Role of hydrogen sulfide in endothelial dysfunction: Pathophysiology and therapeutic approaches

    Article • Journal of Advanced Research, January 2021, Elsevier

    Dr Simone Brogi

  68. Cinnamides Target Leishmania amazonensis Arginase Selectively

    Article • Molecules, November 2020, MDPI AG

    Dr Simone Brogi

  69. Development of In Vitro Corneal Models: Opportunity for Pharmacological Testing

    Article • Methods and Protocols, November 2020, MDPI AG

    Dr Simone Brogi

  70. New cinnamid and rosmarinic acid derived compounds biosynthesized inEscherichia coliasLeishmania amazonensisarginase inhibitors

    Article • October 2020, Cold Spring Harbor Laboratory Press

    Dr Simone Brogi

  71. Development of In Vitro Corneal Models: Opportunity for Pharmacological Testing

    Article • October 2020, MDPI AG

    Dr Simone Brogi

  72. Role of hydrogen sulfide in cardiovascular ageing

    Article • Pharmacological Research, October 2020, Elsevier

    Dr Simone Brogi

  73. Development of In Vitro Corneal Models: Opportunity for Pharmacological Testing and Legislative Aspects

    Article • September 2020, MDPI AG

    Dr Simone Brogi

  74. Spiroindoline-Capped Selective HDAC6 Inhibitors: Design, Synthesis, Structural Analysis, and Biological Evaluation

    Article • ACS Medicinal Chemistry Letters, September 2020, American Chemical Society (ACS)

    Dr Simone Brogi

  75. Anti‐inflammatory and antiviral roles of hydrogen sulfide: rationale for considering H 2 S‐donors in COVID‐19 therapy

    Article • British Journal of Pharmacology, August 2020, Wiley

    Dr Simone Brogi

  76. Editorial: In silico Methods for Drug Design and Discovery

    Article • Frontiers in Chemistry, August 2020, Frontiers

    Dr Simone Brogi

  77. MicroRNA-Based Multitarget Approach for Alzheimer’s Disease: Discovery of the First-In-Class Dual Inhibitor of Acetylcholinesterase and MicroRNA-15b Biogenesis

    Article • Journal of Medicinal Chemistry, August 2020, American Chemical Society (ACS)

    Dr Simone Brogi

  78. Design, synthesis and biological evaluation of 7-substituted 4-phenyl-6H-imidazo[1,5-a]thieno[3,2-f] [1,4]diazepines as safe anxiolytic agents

    Article • European Journal of Medicinal Chemistry, August 2020, Elsevier

    Dr Simone Brogi, Fedora Grande

  79. Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions

    Article • ACS Chemical Neuroscience, June 2020, American Chemical Society (ACS)

    Dr Simone Brogi, Dr Stefania Butini

  80. Off‐target ACE2 ligands: Possible therapeutic option for CoVid‐19?

    Article • British Journal of Clinical Pharmacology, May 2020, Wiley

    Dr Simone Brogi

  81. Computer-Driven Development of an in Silico Tool for Finding Selective Histone Deacetylase 1 Inhibitors

    Article • Molecules, April 2020, MDPI AG

    Dr Simone Brogi

  82. Telomerase-based Cancer Therapeutics: A Review on their Clinical Trials

    Article • Current Topics in Medicinal Chemistry, April 2020, Bentham Science Publishers

    Dr Simone Brogi, Dr sandra gemma, Dr Stefania Butini, Stefano Federico

  83. Structure-activity relationships study of isothiocyanates for H2S releasing properties: 3-Pyridyl-isothiocyanate as a new promising cardioprotective agent

    Article • Journal of Advanced Research, March 2020, Elsevier

    Dr Simone Brogi

  84. The Citrus Flavonoid Naringenin Protects the Myocardium from Ageing-Dependent Dysfunction: Potential Role of SIRT1

    Article • Oxidative Medicine and Cellular Longevity, January 2020, Hindawi Publishing Corporation

    Dr Simone Brogi

  85. Organic Isothiocyanates as Hydrogen Sulfide Donors

    Article • Antioxidants & Redox Signaling, January 2020, Mary Ann Liebert Inc

    Dr Simone Brogi

  86. Amyloid β fibril disruption by oleuropein aglycone: long-time molecular dynamics simulation to gain insight into the mechanism of action of this polyphenol from extra virgin olive oil

    Article • Food & Function, January 2020, Royal Society of Chemistry

    Dr Simone Brogi

  87. An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction

    Article • Computational Biology and Chemistry, December 2019, Elsevier

    Dr Simone Brogi

  88. A Repurposing Approach for Uncovering the Anti-Tubercular Activity of FDA-Approved Drugs with Potential Multi-Targeting Profiles

    Article • Molecules, November 2019, MDPI AG

    Dr Simone Brogi, Dr Stefania Butini

  89. Screening and Phenotypical Characterization of Schistosoma mansoni Histone Deacetylase 8 (SmHDAC8) Inhibitors as Multistage Antischistosomal Agents

    Article • ACS Infectious Diseases, November 2019, American Chemical Society (ACS)

    Dr Simone Brogi, Dr Stefania Butini

  90. Synthesis, Molecular Modelling and Biological Studies of 3-hydroxypyrane- 4-one and 3-hydroxy-pyridine-4-one Derivatives as HIV-1 Integrase Inhibitors

    Article • Medicinal Chemistry, October 2019, Bentham Science Publishers

    Dr Simone Brogi, Dr Stefania Butini

  91. Synthesis, biological evaluation and molecular modeling of novel selective COX-2 inhibitors: sulfide, sulfoxide, and sulfone derivatives of 1,5-diarylpyrrol-3-substituted scaffold

    Article • Bioorganic & Medicinal Chemistry, October 2019, Elsevier

    Dr Simone Brogi

  92. Development of novel multipotent compounds modulating endocannabinoid and dopaminergic systems

    Article • European Journal of Medicinal Chemistry, September 2019, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  93. Old but Gold: Tracking the New Guise of Histone Deacetylase 6 (HDAC6) Enzyme as a Biomarker and Therapeutic Target in Rare Diseases

    Article • Journal of Medicinal Chemistry, August 2019, American Chemical Society (ACS)

    Dr Simone Brogi, Dr Stefania Butini

  94. Computational Approaches for Drug Discovery

    Article • Molecules, August 2019, MDPI AG

    Dr Simone Brogi

  95. Identification of Novel 3-Hydroxy-pyran-4-One Derivatives as Potent HIV-1 Integrase Inhibitors Using in silico Structure-Based Combinatorial Library Design Approach

    Article • Frontiers in Chemistry, August 2019, Frontiers

    Dr Simone Brogi, Dr Stefania Butini

  96. Bridged bicyclic 2,3-dioxabicyclo[3.3.1]nonanes as antiplasmodial agents: Synthesis, structure-activity relationships and studies on their biomimetic reaction with Fe(II)

    Article • Bioorganic Chemistry, August 2019, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  97. A Light in the Dark: State of the Art and Perspectives in Optogenetics and Optopharmacology for Restoring Vision

    Article • Future Medicinal Chemistry, March 2019, Taylor & Francis

    Dr Simone Brogi, Dr Stefania Butini

  98. Allosteric Modulation of Ionotropic Glutamate Receptors: An Outlook on New Therapeutic Approaches To Treat Central Nervous System Disorders

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

    Dr Simone Brogi, Dr Stefania Butini

  99. Dietary polyphenols rutin, taxifolin and quercetin related compounds target Leishmania amazonensis arginase

    Article • Food & Function, January 2019, Royal Society of Chemistry

    Dr Simone Brogi

  100. Dealing with schistosomiasis: Current drug discovery strategies

    Article • January 2019, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  101. Structure-activity relationships, biological evaluation and structural studies of novel pyrrolonaphthoxazepines as antitumor agents

    Article • European Journal of Medicinal Chemistry, January 2019, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  102. A Jocic-type approach for a practical and scalable synthesis of pyrrolonaphthoxazepine (PNOX)-based potent proapoptotic agents

    Article • Tetrahedron Letters, November 2018, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  103. Cinnamic acids derived compounds with antileishmanial activity target Leishmania amazonensis arginase

    Article • Chemical Biology & Drug Design, October 2018, Wiley

    Dr Simone Brogi

  104. Synthetic studies toward bicyclic endoperoxides presenting polar side chains

    Article • Tetrahedron Letters, October 2018, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  105. Discovery of Iminobenzimidazole Derivatives as Novel Cytotoxic Agents

    Article • The Open Medicinal Chemistry Journal, August 2018, Bentham Science Publishers

    Dr Simone Brogi

  106. Development of Potent Inhibitors of Fatty Acid Amide Hydrolase Useful for the Treatment of Neuropathic Pain

    Article • ChemMedChem, August 2018, Wiley

    Dr Simone Brogi, Dr Stefania Butini

  107. Novel spiroindoline HDAC inhibitors: Synthesis, molecular modelling and biological studies

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

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  108. iPSC-derived neurons profiling reveals GABAergic circuit disruption and acetylated α-tubulin defect which improves after iHDAC6 treatment in Rett syndrome

    Article • Experimental Cell Research, May 2018, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  109. Antimalarial agents against both sexual and asexual parasites stages: structure-activity relationships and biological studies of the Malaria Box compound 1-[5-(4-bromo-2-chlorophenyl)furan-2-yl]- N -[(piperidin-4-yl)methyl]methanamine (MMV019918) and a...

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

    Dr Simone Brogi, Dr Stefania Butini

  110. (S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation

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

    Dr sandra gemma, Dr Stefania Butini, Dr Simone Brogi

  111. Development of Potent Inhibitors of the Mycobacterium tuberculosis Virulence Factor Zmp1 and Evaluation of Their Effect on Mycobacterial Survival inside Macrophages

    Article • ChemMedChem, February 2018, Wiley

    Dr Simone Brogi, Davide M Ferraris, Dr Stefania Butini

  112. Activation of the Wnt Pathway by Small Peptides: Rational Design, Synthesis and Biological Evaluation

    Article • ChemMedChem, November 2017, Wiley

    Dr Stefania Butini, Dr Simone Brogi

  113. First dual AK/GSK-3β inhibitors endowed with antioxidant properties as multifunctional, potential neuroprotective agents

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

    Dr Simone Brogi, Dr Stefania Butini

  114. Synthesis and Biological Evaluation of Novel Neuroprotective Pyridazine Derivatives as Excitatory Amino Acid Transporter 2 (EAAT2) Activators

    Article • Journal of Medicinal Chemistry, May 2017, American Chemical Society (ACS)

    Dr Simone Brogi

  115. Structural characterization of Giardia duodenalis thioredoxin reductase ( g TrxR) and computational analysis of its interaction with NBDHEX

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

    Dr Simone Brogi, Dr sandra gemma, Dr Stefania Butini

  116. Computational Tool for Fast in silico Evaluation of hERG K+ Channel Affinity

    Article • Frontiers in Chemistry, February 2017, Frontiers

    Dr Simone Brogi, Dr Stefania Butini

  117. Breakthroughs in Computational Approaches for Drug Discovery

    Article • Journal of Drug Research and Development, January 2017, Sci Forschen, Inc.

    Dr Simone Brogi

  118. Identification of novel fluorescent probes preventing PrPSc replication in prion diseases

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

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  119. Synthesis and biological evaluation of a new class of benzothiazines as neuroprotective agents

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

    Dr Simone Brogi

  120. Dopamine D3 Receptor Antagonists as Potential Therapeutics for the Treatment of Neurological Diseases

    Article • Frontiers in Neuroscience, October 2016, Frontiers

    Dr Stefania Butini, Prof. Dr. Dr. h.c. Holger Stark, Dr Simone Brogi

  121. Phenylpyrrole-based HDAC inhibitors: synthesis, molecular modeling and biological studies

    Article • Future Medicinal Chemistry, September 2016, Future Science

    Dr Simone Brogi, Dr Stefania Butini

  122. Development of novel cyclic peptides as pro-apoptotic agents

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

    Dr Simone Brogi, Dr Stefania Butini

  123. Polypharmacology of dopamine receptor ligands

    Article • Progress in Neurobiology, May 2016, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  124. Targeting clinically-relevant metallo-β-lactamases: from high-throughput docking to broad-spectrum inhibitors

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, April 2016, Taylor & Francis

    Dr Simone Brogi, Dr Stefania Butini

  125. Verbascoside Inhibits Promastigote Growth and Arginase Activity ofLeishmania amazonensis

    Article • Journal of Natural Products, April 2016, American Chemical Society (ACS)

    Dr Simone Brogi

  126. Development and Pharmacological Characterization of Selective Blockers of 2-Arachidonoyl Glycerol Degradation with Efficacy in Rodent Models of Multiple Sclerosis and Pain

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

    Dr Simone Brogi, Dr Stefania Butini

  127. In silico study of subtilisin-like protease 1 (SUB1) from different Plasmodium species in complex with peptidyl-difluorostatones and characterization of potent pan-SUB1 inhibitors

    Article • Journal of Molecular Graphics and Modelling, March 2016, Elsevier

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  128. Synthesis and biological evaluation of fluorinated 1,5-diarylpyrrole-3-alkoxyethyl ether derivatives as selective COX-2 inhibitors endowed with anti-inflammatory activity

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

    Dr Simone Brogi

  129. Development of a practical and scalable route for the preparation of the deacetoxytubuvaline (dTuv) fragment of pretubulysin and analogs

    Article • Tetrahedron Letters, February 2016, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  130. Multitarget compounds bearing tacrine- and donepezil-like structural and functional motifs for the potential treatment of Alzheimer's disease

    Article • Progress in Neurobiology, January 2016, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  131. Harnessing the pyrroloquinoxaline scaffold for FAAH and MAGL interaction: definition of the structural determinants for enzyme inhibition

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr Simone Brogi, Dr Stefania Butini

  132. Exploring clotrimazole-based pharmacophore: 3D-QSAR studies and synthesis of novel antiplasmodial agents

    Article • Bioorganic & Medicinal Chemistry Letters, November 2015, Elsevier

    Dr Simone Brogi, Dr Stefania Butini

  133. Donepezil-like multifunctional agents: Design, synthesis, molecular modeling and biological evaluation

    Article • European Journal of Medicinal Chemistry, October 2015, Elsevier

    Dr Simone Brogi, Dr Stefania Butini, Dr Tsutomu Inokuchi

  134. Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking

    Article • Scientific Reports, May 2015, Springer Science + Business Media

    Dr Stefania Butini, Dr Simone Brogi, Dr sandra gemma

  135. Development of HuperTacrines as Non-Toxic, Cholinesterase Inhibitors for the Potential Treatment of Alzheimer’s Disease

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

    Dr Simone Brogi, Dr Stefania Butini

  136. Discovery and Cardioprotective Effects of the First Non-Peptide Agonists of the G Protein-Coupled Prokineticin Receptor-1

    Article • PLOS One, April 2015, PLOS

    Dr Simone Brogi

  137. Synthetic spirocyclic endoperoxides: new antimalarial scaffolds

    Article • MedChemComm, January 2015, Royal Society of Chemistry

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  138. Plasmodium falciparum subtilisin-like protease 1: discovery of potent difluorostatone-based inhibitors

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  139. Discovery of GPCR ligands for probing signal transduction pathways

    Article • Frontiers in Pharmacology, November 2014, Frontiers

    Dr Simone Brogi

  140. Targeting Dopamine D 3 and Serotonin 5-HT 1A and 5-HT 2A Receptors for Developing Effective Antipsychotics: Synthesis, Biological Characterization, and Behavioral Studies

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

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  141. Rational design of the first difluorostatone-based PfSUB1 inhibitors

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

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  142. Disease-Modifying Anti-Alzheimer's Drugs: Inhibitors of Human Cholinesterases Interfering withβ-Amyloid Aggregation

    Article • CNS Neuroscience & Therapeutics, June 2014, Wiley

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  143. HCV-targeted Antivirals: Current Status and Future Challenges

    Article • Current Pharmaceutical Design, May 2014, Bentham Science Publishers

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  144. 0365: Non-peptidic prokineticin receptor 1 agonist as a novel cardioprotective therapeutic

    Article • Archives of Cardiovascular Diseases Supplements, April 2014, Elsevier

    Dr Simone Brogi

  145. From (+)-epigallocatechin gallate to a simplified synthetic analogue as a cytoadherence inhibitor for P. falciparum

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

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  146. Multifunctional Cholinesterase and Amyloid Beta Fibrillization Modulators. Synthesis and Biological Investigation

    Article • ACS Medicinal Chemistry Letters, December 2013, American Chemical Society (ACS)

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  147. A stereoselective approach to peptidomimetic BACE1 inhibitors

    Article • European Journal of Medicinal Chemistry, December 2013, Elsevier

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  148. 3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors

    Article • European Journal of Medicinal Chemistry, September 2013, Elsevier

    Dr Simone Brogi

  149. The Structural Evolution of β-Secretase Inhibitors: A Focus on the Development of Small-Molecule Inhibitors

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

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  150. Correction to Novel Analgesic/Anti-Inflammatory Agents: 1,5-Diarylpyrrole Nitrooxyalkyl Ethers and Related Compounds as Cyclooxygenase-2 Inhibiting Nitric Oxide Donors

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

    Dr Simone Brogi

  151. Synthesis and structure–activity relationship studies in serotonin 5-HT1A receptor agonists based on fused pyrrolidone scaffolds

    Article • European Journal of Medicinal Chemistry, May 2013, Elsevier

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini, dr gianfranco caselli

  152. Novel Analgesic/Anti-Inflammatory Agents: 1,5-Diarylpyrrole Nitrooxyalkyl Ethers and Related Compounds as Cyclooxygenase-2 Inhibiting Nitric Oxide Donors

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

    Dr Simone Brogi

  153. Mimicking the Intramolecular Hydrogen Bond: Synthesis, Biological Evaluation, and Molecular Modeling of Benzoxazines and Quinazolines as Potential Antimalarial Agents

    Article • Journal of Medicinal Chemistry, December 2012, American Chemical Society (ACS)

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini, Dr Francesco Tadini-Buoninsegni

  154. Optimization of 4-Aminoquinoline/Clotrimazole-Based Hybrid Antimalarials: Further Structure–Activity Relationships, in Vivo Studies, and Preliminary Toxicity Profiling

    Article • Journal of Medicinal Chemistry, August 2012, American Chemical Society (ACS)

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  155. Quinolylhydrazones as novel inhibitors of Plasmodium falciparum serine protease PfSUB1

    Article • Bioorganic & Medicinal Chemistry Letters, August 2012, Elsevier

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  156. Design, Synthesis, and Pharmacological Characterization of Indol-3-ylacetamides, Indol-3-yloxoacetamides, and Indol-3-ylcarboxamides: Potent and Selective CB2 Cannabinoid Receptor Inverse Agonists

    Article • Journal of Medicinal Chemistry, June 2012, American Chemical Society (ACS)

    Dr Simone Brogi

  157. Characterization of COR627 and COR628, Two Novel Positive Allosteric Modulators of the GABAB Receptor

    Article • Journal of Pharmacology and Experimental Therapeutics, November 2011, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Simone Brogi

  158. Synthesis and Antiplasmodial Activity of Bicyclic Dioxanes as Simplified Dihydroplakortin Analogues

    Article • Journal of Medicinal Chemistry, August 2011, American Chemical Society (ACS)

    Dr sandra gemma, Dr Simone Brogi, Dr Stefania Butini

  159. Three-dimensional quantitative structure–selectivity relationships analysis guided rational design of a highly selective ligand for the cannabinoid receptor 2

    Article • European Journal of Medicinal Chemistry, February 2011, Elsevier

    Dr Simone Brogi

  160. Pharmacophore Modeling for Qualitative Prediction of Antiestrogenic Activity

    Article • Journal of Chemical Information and Modeling, November 2009, American Chemical Society (ACS)

    Dr Simone Brogi

  161. Tetrahydrofuran Acetogenins from Laurencia glandulifera

    Article • Journal of Natural Products, February 2009, American Chemical Society (ACS)

    Dr Simone Brogi