Publications within Organic Chemistry
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N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies
Part of RSC Advances, p. 399-420, 2023.
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A Guide to Low-Valent Titanocene Complexes as Tunable Single-Electron Transfer Catalysts for Applications in Organic Chemistry
Part of ChemCatChem, 2022.
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A new β-hydroxydihydrochalcone from Tephrosia uniflora, and the revision of three β-hydroxydihydrochalcones to flavanones
Part of Fitoterapia, 2022.
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Catalytic Asymmetric β‐Oxygen Elimination
Part of Angewandte Chemie International Edition, 2022.
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Palica, Katarzyna
Development of phosphorus-containing metallo-β-lactamase inhibitors: Synthesis and binding studies by solution NMR and molecular docking
2022.
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Umereweneza, Daniel
Discovery of Secondary Metabolites from Rwandese Medicinal Plants: Isolation, Characterization and Biological Activity
2022.
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Dual Functional High Donor Electrolytes for Lithium-Sulfur Batteries under Lithium Nitrate Free and Lean Electrolyte Conditions
Part of ACS Energy Letters, p. 2459-2468, 2022.
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Halogen Bond Activation in Gold Catalysis
Part of ACS Catalysis, p. 7210-7220, 2022.
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Halogen-bonded halogen(I) ion complexes
Part of Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2022.
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Ergun Dönmez, Merve
Hydroarylation of Fullerene C60 Using Arylboronic Acids via Rhodium Catalysis: Improving the Outcomes and Simplifying the Conditions
2022.
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Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction
Part of Journal of Medicinal Chemistry, p. 3473-3517, 2022.
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Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor
Part of Annals of the Rheumatic Diseases, p. 480-489, 2022.
DOI for Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor Download full text (pdf) of Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor
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Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br
Part of Journal of Medicinal Chemistry, p. 13029-13040, 2022.
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Posada Urrutia, Mauricio
Live long and phosphor: synthesis of new 2,1,3-benzothiadiazole based scaffolds and novel organo-Au(I) luminophores
2022.
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Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis
Part of Journal of Natural Products, p. 2135-2141, 2022.
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NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor
Part of ACS Medicinal Chemistry Letters, p. 257-261, 2022.
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Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles
Part of RSC Advances, p. 14544-14550, 2022.
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PROTAC cell permeability and oral bioavailability: a journey into uncharted territory
Part of Future Medicinal Chemistry, p. 123-126, 2022.
DOI for PROTAC cell permeability and oral bioavailability: a journey into uncharted territory
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Regularized CASPT2: an Intruder-State-Free Approach
Part of Journal of Chemical Theory and Computation, p. 4814-4825, 2022.
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Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
Part of Physical Chemistry, Chemical Physics - PCCP, p. 1638-1653, 2022.
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Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage
Part of Chemical Science, p. 834-841, 2022.
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Synthesis of a Series of Novel 2-Amino-5-substituted 1,3,4-oxadiazole and 1,3,4-thiadiazole Derivatives as Potential Anticancer, Antifungal and Antibacterial Agents
Part of Medicinal chemistry, p. 558-573, 2022.
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Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
Part of Journal of the American Chemical Society, p. 2905-2920, 2022.
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Antibacterial and cytotoxic prenylated dihydrochalcones from Eriosema montanum
Part of Fitoterapia (Milano), 2021.
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Are bis(pyridine)iodine(i) complexes applicable for asymmetric halogenation?
Part of Organic and biomolecular chemistry, p. 8307-8323, 2021.
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Assessing the Intrinsic Strengths of Ion-Solvent and Solvent-Solvent Interactions for Hydrated Mg2+ Clusters
Part of INORGANICS, 2021.
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Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii
Part of Journal of Natural Products, p. 364-372, 2021.
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Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies
Part of ACS Medicinal Chemistry Letters, p. 983-990, 2021.
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Delayed treatment with the immunotherapeutic LNFPIII ameliorates multiple neurological deficits in a pesticide-nerve agent prophylactic mouse model of Gulf War Illness
Part of Neurotoxicology and Teratology, 2021.
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Begnini, Fabio
Discovery of Novel Macrocyclic Ligands for Difficult Targets: Applications to Natural Product Derived Keap1 Inhibitors
2021.
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Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution
Part of RSC Advances, p. 4200-4208, 2021.
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Fragment-based design of selective GPCR ligands guided by free energy simulations
Part of Chemical Communications, p. 12305-12308, 2021.
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Halogen Bonding: An Odd Chemistry?
Part of The chemical record, p. 1252-1257, 2021.
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Halogen Bonding: From Fundamentals to Applications
Part of ChemPlusChem, p. 1229-1230, 2021.
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Halogen Bonds of Iodonium Ions: A World Dissimilar to Silver Coordination
Part of Bulletin of the Chemical Society of Japan, p. 191-196, 2021.
DOI for Halogen Bonds of Iodonium Ions: A World Dissimilar to Silver Coordination
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Implementation of iMiDEV™, a new fully automated microfluidic platform for radiopharmaceutical production
Part of Lab on a Chip, p. 2272-2282, 2021.
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Indolylbenzothiadiazoles as highly tunable fluorophores for imaging lipid droplet accumulation in astrocytes and glioblastoma cells
Part of RSC Advances, p. 23960-23967, 2021.
DOI for Indolylbenzothiadiazoles as highly tunable fluorophores for imaging lipid droplet accumulation in astrocytes and glioblastoma cells Download full text (pdf) of Indolylbenzothiadiazoles as highly tunable fluorophores for imaging lipid droplet accumulation in astrocytes and glioblastoma cells
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Kinetic Analysis Uncovers Hidden Autocatalysis and Inhibition Pathways in Titanium(III)-Catalyzed Ketone-Nitrile Couplings
Part of ACS Catalysis, p. 11451-11458, 2021.
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Mechanochemical Solvent-Free Catalytic C-H Methylation
Part of Angewandte Chemie International Edition, p. 6660-6666, 2021.
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Mining Natural Products for Macrocycles to Drug Difficult Targets
Part of Journal of Medicinal Chemistry, p. 1054-1072, 2021.
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Modulating photoswitch performance with halogen, coordinative and hydrogen bonding: a comparison of relative bond strengths
Part of Chemical Communications, p. 6261-6263, 2021.
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News ways of understanding the complex biology of diabetes using PET
Part of Nuclear Medicine and Biology, p. 65-71, 2021.
DOI for News ways of understanding the complex biology of diabetes using PET
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NMReDATA: Tools and applications
Part of Magnetic Resonance in Chemistry, p. 792-803, 2021.
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Non-uniform sampling for NOESY?: A case study on spiramycin
Part of Magnetic Resonance in Chemistry, p. 723-737, 2021.
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On the role of symmetry in XDW-CASPT2
Part of Journal of Chemical Physics, 2021.
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Oxygenated Cyclohexene Derivatives from the Stem and Root Barks of Uvaria pandensis
Part of Journal of Natural Products, p. 3080-3089, 2021.
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Photophysical Characteristics of Polarity-Sensitive and Lipid Droplet-Specific Phenylbenzothiadiazoles
Part of ChemPhotoChem, p. 632-643, 2021.
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P,N-Chelated Gold(III) Complexes: Structure and Reactivity
Part of Journal of the American Chemical Society, 2021.
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Prevalent Bioimaging Scaffolds: Synthesis, Photophysical Properties and Applications
Part of European Journal of Organic Chemistry, p. 2133-2144, 2021.
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Probing Halogen Bonds by Scalar Couplings
Part of Journal of the American Chemical Society, p. 10695-10699, 2021.
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Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
Part of Journal of Chemical Theory and Computation, p. 571-582, 2021.
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Solution Conformations Shed Light on PROTAC Cell Permeability
Part of ACS Medicinal Chemistry Letters, p. 107-114, 2021.
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Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2
Part of Journal of Chemical Information and Modeling, p. 2353-2367, 2021.
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Spectroscopy of halogen bonding in solution
Part of Halogen Bonding in Solution, p. 153-194, 2021.
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Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space
Part of ACS Medicinal Chemistry Letters, p. 13-23, 2021.
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Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family
Part of eLIFE, 2021.
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Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology
Part of Angewandte Chemie International Edition, p. 18022-18030, 2021.
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Sulfur Oxidation Increases the Rate of HIRE-Type [1.4]Thiazepinone Ring Expansion and Influences the Conformation of a Medium-Sized Heterocyclic Scaffold
Part of Journal of Organic Chemistry, p. 5778-5791, 2021.
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The development of 11C-carbonylation chemistry: A systematic view
Part of Nuclear Medicine and Biology, p. 115-137, 2021.
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The Influence of Secondary Interactions on the [N−I−N]+ Halogen Bond
Part of Chemistry - A European Journal, p. 13748-13756, 2021.
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The three-center halogen bond
Part of Halogen Bonding in Solution, p. 121-151, 2021.
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Theranostic Approach in Breast Cancer A Treasured Tailor for Future Oncology
Part of Clinical Nuclear Medicine, p. E410-E420, 2021.
DOI for Theranostic Approach in Breast Cancer A Treasured Tailor for Future Oncology
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Toward a Generalized Hückel Rule: The Electronic Structure of Carbon Nanocones
Part of Journal of Physical Chemistry A, p. 9819-9825, 2021.
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A Meroisoprenoid, Heptenolides, and C-Benzylated Flavonoids from Sphaerocoryne gracilis ssp. gracilis
Part of Journal of Natural Products, p. 316-322, 2020.
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An Alternative Approach to the Hydrated Imidazoline Ring Expansion (HIRE) of Diarene-Fused [1.4]Oxazepines
Part of European Journal of Organic Chemistry, p. 5664-5676, 2020.
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Antibacterial activity of 2-amino-3-cyanopyridine derivatives
Part of Mendeleev communications (Print), p. 498-499, 2020.
DOI for Antibacterial activity of 2-amino-3-cyanopyridine derivatives
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Antiplasmodial, Antimicrobial and Cytotoxic Activities of Extracts from Selected Medicinal Plants Growing in Tanzania
Part of Journal of Biologically Active Products from Nature, p. 165-176, 2020.
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Assessing the Beneficial Effects of the Immunomodulatory Glycan LNFPIII on Gut Microbiota and Health in a Mouse Model of Gulf War Illness
Part of International Journal of Environmental Research and Public Health, 2020.
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Asymmetric [N–I–N]+ halonium complexes in solution?
Part of Chemical Communications, p. 14431-14434, 2020.
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Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
Part of Journal of Chemical Theory and Computation, p. 2389-2399, 2020.
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Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein
Part of Biochimica et Biophysica Acta - Biomembranes, 2020.
DOI for Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein
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Binding of 2-(Triazolylthio)acetamides to Metallo-beta-lactamase CcrA Determined with NMR
Part of ACS Omega, p. 21570-21578, 2020.
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Cartilage-binding antibodies initiate joint inflammation and promote chronic erosive arthritis
Part of Arthritis Research & Therapy, 2020.
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Catalytic Activity of trans-Bis(pyridine)gold Complexes
Part of Journal of the American Chemical Society, p. 6439-6446, 2020.
DOI for Catalytic Activity of trans-Bis(pyridine)gold Complexes
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Docking Finds GPCR Ligands in Dark Chemical Matter
Part of Journal of Medicinal Chemistry, p. 613-620, 2020.