Article
Chemistry, Multidisciplinary
Michael Palasser, Kathrin Breuker
Summary: High-resolution mass spectrometry was used to localize and quantify the modifications of a neomycin-sensing riboswitch aptamer domain. The data showed that the structure of the riboswitch in complex with aminoglycosides was different from that of the free RNA. This study demonstrates the importance of chemical probing and mass spectrometry in studying nucleic acid structures.
Article
Agriculture, Multidisciplinary
Yanning Dou, Marko Makinen, Janne Janis
Summary: This study used ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry to analyze the composition of 16 commercially produced gins. Two ionization methods were employed, and unique chemical fingerprints were obtained for each gin. A total of 135 tentatively identified compounds, including terpene hydrocarbons, terpenoids, phenolics, fatty acids, aldehydes, and esters, were analyzed. The technology used in this study can be a powerful tool for quality screening, optimization, and counterfeit product discovery.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Biochemical Research Methods
Andrea McCann, Sophie Rappe, Raphael La Rocca, Mathieu Tiquet, Loic Quinton, Gauthier Eppe, Johann Far, Edwin De Pauw, Christopher Kune
Summary: MALDI mass spectrometry imaging (MSI) allows mapping and tentative identification of compounds based on their m/z value. However, mass shifts can degrade resolution and accuracy in the average spectrum. Mitigating sources of mass shift, adapting sample preparation, carefully selecting data acquisition settings, and applying post-processing methods are key factors in improving image quality and annotations. A recommended workflow successfully applied to complex samples acquired on MALDI ToF and MALDI FT-ICR instruments.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Carla Kirschbaum, Kim Greis, Lukasz Polewski, Sandy Gewinner, Wieland Schoellkopf, Gerard Meijer, Gert von Helden, Kevin Pagel
Summary: Mass spectrometry is commonly used for determining the structures of molecules, but the interpretation of fragment spectra is often hindered by a lack of understanding of the underlying dissociation mechanisms. This study employed cryogenic gas-phase infrared spectroscopy combined with computational chemistry to uncover the structures of fragment ions and shed light on elusive dissociation mechanisms in glycerolipids. The results illustrate that protonated five-membered dioxolane rings are prevalent in glycerolipids, providing valuable insights into crucial fragmentation pathways in lipidomics.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Applied
Jiamin Zhao, Lishun Dai, Wei Wang, Tao Liu, Liang Ren, Le Zhang, Wei Han, Dadong Li
Summary: The study revealed that volatile PASHs are present in lower quantities in the products of residue hydrotreating process, while the major refractory sulfur compounds are identified as S1 class compounds. Furthermore, collision-induced dissociation experiments showed that the key refractory PASHs have a structure of alkyl (C2)-substituted DBT.
FUEL PROCESSING TECHNOLOGY
(2021)
Article
Biochemical Research Methods
Wendy H. Muller, Alexandre Verdin, Christopher Kune, Johann Far, Edwin De Pauw, Cedric Malherbe, Gauthier Eppe
Summary: This study demonstrates the feasibility of a dual-polarity approach for lipid analysis, where lipids detected in different polarities are identified and their complementarity is shown in terms of lipid coverage and spatial distributions.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Omolara O. Mofikoya, Eemeli Eronen, Marko Makinen, Janne Janis
Summary: Coniferous trees in Finland have great economic value for pulp, paper, and timber making. The residues from their utilization, especially bark and needles, are rich in bioactive compounds that can be used in pharmaceutical or techno-chemical applications. Hydrothermal extraction was performed on needles from four conifer tree species, and the resulting extracts were analyzed using mass spectrometry. Ethanol as a solvent significantly enhanced the recovery of lipids and other compounds.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Engineering, Environmental
Hang He, Niannian Sun, Lanfeng Li, Jing Ai, Hao Zhou, Xiaoyin Yang, Xiaofang Yang, Dongsheng Wang, Weijun Zhang
Summary: This study comprehensively explored the impacts of DOM composition after various water treatment techniques on the generation mechanisms of DBPs. The results showed that coagulation and adsorption were complementary for DOM removal, nanofiltration selectively removed certain molecules, and BAF enhanced the removal of DBP precursors. These findings are valuable for developing more effective techniques to minimize the formation of DBPs in water treatment.
Article
Environmental Sciences
Ingus Perkons, Janis Rusko, Dzintars Zacs, Vadims Bartkevics
Summary: The study successfully detected APIs and their transformation products in wastewater using high-resolution mass spectrometry, with the most frequently detected compounds being anti-inflammatory drugs, beta-blockers, and antihypertensive drugs, as well as their metabolites. The results of the study were consistent with national consumption statistics and the origins of wastewater samples.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Engineering, Environmental
Taylor J. Glattke, Sarajeen Saima Hoque, Martha L. Chacon-Pat, Thomas E. Ennis, Steve Greason, Alan G. Marshall, Ryan P. Rodgers
Summary: Pavement sealants, especially coal tar-derived ones, are a concern due to their high concentrations of toxic/carcinogenic substances and their harmful effects on waterways and aquatic ecosystems. This study compares the molecular compositions of different sealants and evaluates the toxicity of their water-soluble products. The results show that coal tar sealants contain higher amounts of harmful compounds compared to asphalt sealants.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Analytical
Fuxing Xu, Weimin Wang, Liuyu Jin, Bingjun Qian, Chuan-Fan Ding
Summary: The study investigated the effective electric field radius of a linear ion trap and ceramic rectilinear ion traps using digital ion trap technology. By determining the q values for excitation and establishing a linear equation with the square of period T-2, the effective electric field radius can be calculated. The experimental results showed that the approach has predictive power for modeling and measuring the effective field radius of non-hyperbolic ion traps, with a relative deviation of less than 2% between measured and simulative results.
Article
Biochemical Research Methods
Nayara Araujo dos Santos, Camila Medeiros de Almeida, Fernanda Fachim Goncalves, Rafael Scorsatto Ortiz, Ricardo Machado Kuster, Diemerson Saquetto, Wanderson Romao
Summary: Using MALDI IMS, this study analyzed the distribution of alkaloids on the surface of coca leaves, with 2,5-dihydroxybenzoic acid (DHB) identified as the most efficient matrix at 2 mg/mL. Washing the leaves with organic solvents did not improve ionization performance. The inner part of the leaf tissue was studied using a 50 μm thick tissue section, revealing the presence of alkaloids and flavonoid molecules.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Engineering, Chemical
William F. Rance Bare, Ethan Struhs, Amin Mirkouei, Kenneth Overturf, Martha L. Chacon-Patino, Amy M. Mckenna, Huan Chen, Krishnan S. Raja
Summary: This study aims to develop a sustainable approach for treating water pollution caused by aquaculture using engineered biochars. The results show that the proposed approach can effectively remove nitrogen and phosphorus from the contaminated water, improving its quality. The treated biochars can also be reused as nutrient-rich fertilizers. This study highlights the potential of engineered biochars in supporting the expansion of aquaculture and enhancing fish production capacity.
Article
Biology
Sigrid Madzunkova, Dragan Nikolic
Summary: We present a method for systematic analysis of mass spectra, which retrieves the abundances of detected species using an efficient deconvolution algorithm and identifies target species, amino acids, and mycotoxins through characteristic fragmentation patterns.
Article
Chemistry, Physical
Pei-Kang Tsou, Hai Thi Huynh, Huu Trong Phan, Jer-Lai Kuo
Summary: Understanding the mechanism of collision-induced dissociation in mono-saccharides is challenging due to their high structural diversity. A three-step search scheme with the assistance of neural network potential was proposed to find the transition state from a large number of conformers. The scheme was applied to study the CID reactions in eight types of aldohexose pyranoses and found around 5200 transition states with a mean absolute error of energy less than 4 kJ mol(-1) using the constructed neural network potential.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Inorganic & Nuclear
Mauro Ravera, Elisabetta Gabano, Michael J. McGlinchey, Domenico Osella
Summary: Platinum(ii)-based drugs are commonly used for solid tumor treatment, but their clinical use is limited by severe side effects and resistance. To overcome these limitations, Pt(iv) derivatives acting as anticancer prodrugs have been designed, synthesized, and preclinically tested. Although not yet approved for clinical use, these prodrugs show promising pharmacological profiles.
DALTON TRANSACTIONS
(2022)
Article
Physics, Atomic, Molecular & Chemical
Dandamudi Usharani, Maria Elisa Crestoni, Simonetta Fornarini
Summary: The thermal gas-phase reaction between [NOH](+) and NO was studied using FT-ICR mass spectrometry and high level quantum chemical calculations. An exclusive electron transfer reactivity was observed, supported by the calculated energy profile for the plausible pathways. The reaction may also yield an adduct with a significant charge transfer, but no experimental evidence was found for this alternative route with a calculated barrier of approximately 12 kcal/mol.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2022)
Article
Chemistry, Multidisciplinary
Davide Corinti, Alessandro Maccelli, Barbara Chiavarino, Markus Schuetz, Aude Bouchet, Otto Dopfer, Maria Elisa Crestoni, Simonetta Fornarini
Summary: The structure of an isolated Ag+(benzylamine) complex and its interactions with competing cation-N and cation-pi interactions have been investigated using infrared multiple photon dissociation spectroscopy and quantum chemical calculations. The results reveal a chelate coordination involving both the amino nitrogen atom and the aromatic pi-system of the phenyl ring. The gas-phase reactivity confirms the N- and pi-binding affinity and suggests an increased silver coordination in the product adduct ion.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Rossella Fioravanti, Veronica Rodriguez, Jonatan Caroli, Ugo Chianese, Rosaria Benedetti, Elisabetta Di Bello, Beatrice Noce, Clemens Zwergel, Davide Corinti, Dolores Vina, Lucia Altucci, Andrea Mattevi, Sergio Valente, Antonello Mai
Summary: In this study, a series of (hetero)arylbenzoylamino TCP derivatives were synthesized and evaluated for their biological activity. The results showed that the meta derivatives were more effective than the para analogues in inhibiting LSD1-CoREST activity, with the meta thienyl analogs 4b and 5b being the most potent. In cell-based assays, selected compounds displayed cell growth arrest mainly in prostate cancer LNCaP cells, confirming the involvement of LSD1 inhibition.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Davide Corinti, Barbara Chiavarino, Philippe Maitre, Maria Elisa Crestoni, Simonetta Fornarini
Summary: This study investigates the interaction between sulfonamide drugs and zinc ions. The results show that the sulfonamide binds to the zinc ion through N(heterocycle) and O(sulfonyl) atoms, forming a three-coordinate zinc complex.
Article
Chemistry, Multidisciplinary
Roberto Paciotti, Barbara Chiavarino, Cecilia Coletti, Debora Scuderi, Nazzareno Re, Davide Corinti, Lucretia Rotari, Simonetta Fornarini, Maria Elisa Crestoni
Summary: Genistein is a natural polyphenol belonging to the flavonoid family, known for its estrogenic properties and antioxidant, anti-inflammatory, and hormonal effects. Research has shown that its conjugate base exists as a specific isomeric form, involved in radical scavenging activity through proton transfer mechanisms.
Article
Chemistry, Organic
Antonio Di Sabato, Francesca D'Acunzo, Dario Filippini, Fabrizio Vetica, Antonio Brasiello, Davide Corinti, Enrico Bodo, Cinzia Michenzi, Edoardo Panzetta, Patrizia Gentili
Summary: The photocyclization of 2(hydroxyimino)aldehydes (HIAs) under UV light irradiation to yield cyclobutanols bearing a secondary alcohol function is studied in detail in this article. The synthetic methodology is demonstrated to be applicable to a series of HIAs with good selectivity, diastereoselectivity, and high yields. The mechanistic and stereochemical aspects of this reaction, as well as the subsequent isomerization of the oxime double bond, are elucidated.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Elisabetta Gabano, Ilaria Zanellato, Giulia Pinton, Laura Moro, Mauro Ravera, Domenico Osella
Summary: The biological behavior of an axially unsymmetric antitumor prodrug was investigated and compared with that of analogous symmetric Pt(IV) complexes. The study found that the unsymmetric antitumor prodrug showed higher cytotoxicity and peculiar cellular accumulation compared to the symmetric complexes.
BIOINORGANIC CHEMISTRY AND APPLICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Marco Giampa, Davide Corinti, Alessandro Maccelli, Simonetta Fornarini, Giel Berden, Jos Oomens, Sabrina Schwarzbich, Thorsten Glaser, Maria Elisa Crestoni
Summary: This study investigates the binding ability of a dinuclear copper complex with phosphate diester ligands, revealing its interaction modes with phosphate groups and mononucleotides. The results suggest that this interaction contributes to the observed anticancer activity.
INORGANIC CHEMISTRY
(2023)
Article
Agriculture, Multidisciplinary
Davide Corinti, Lucretia Rotari, Maria Elisa Crestoni, Simonetta Fornarini, Jos Oomens, Giel Berden, Aura Tintaru, Barbara Chiavarino
Summary: In this study, mass spectrometry and spectroscopic techniques were used to analyze naringenin (Nar) and its structural isomer, naringenin chalcone (ChNar). It was found that they have slight structural differences and can be distinguished by specific vibrational features in the infrared spectra.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Barbara Chiavarino, Lucretia Rotari, Maria Elisa Crestoni, Davide Corinti, Simonetta Fornarini, Debora Scuderi, Jean-Yves Salpin
Summary: Gas phase complexes formed between the platinum drugs carboplatin and oxaliplatin with the purine nucleobase guanine were investigated using mass spectrometry, collision-induced dissociation, infrared multiple photon dissociation spectroscopy, and density functional theory calculations. Spectroscopic characterization of protonated platinum drugs revealed that protonation occurs on the carbonyl groups of the cyclobutanedicarboxylate and oxalate ligands. The reaction between protonated drugs and guanine in solution generated a complex that showed strong binding between guanine and the platinum-based drugs, with a monodentate complexation of Pt at the N7 position of guanine.
INORGANIC CHEMISTRY
(2023)
