Article
Multidisciplinary Sciences
Kristine Korzow Richter, Maria C. Codlin, Melina Seabrook, Christina Warinner
Summary: Collagen peptide mass fingerprinting by MALDI-TOF-MS, also known as ZooMS, is a rapidly growing analytical technique in the fields of archaeology, ecology, and cultural heritage. It enables rapid taxonomic identification of large bone assemblages and cultural heritage objects. However, there are limitations that need to be addressed for future advancements.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
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
Biochemistry & Molecular Biology
Adina Borbely, Lilla Petho, Ildiko Szabo, Mohammed Al-Majidi, Arnold Steckel, Tibor Nagy, Sandor Keki, Gergo Kallo, Eva Csosz, Gabor Mezo, Gitta Schlosser
Summary: The use of peptide-drug conjugates as targeted antitumor therapeutics has gained significant attention. Our study focused on optimizing fragmentation conditions to suppress dissociation of anthracycline drug and provide good sequence coverage in tandem mass spectrometry. We found that electron-based dissociation methods can inhibit peptide backbone fragmentation, while efficient HCD fragmentation is influenced by factors such as amino acid sequences and charge states. High energy HCD and MALDI-TOF/TOF with CID mode are recommended for unambiguous sequence assignment and differentiation of conjugate isomers.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Review
Chemistry, Analytical
Kevin M. Downard
Summary: Advances in protein mass spectrometry have revolutionized the ability to identify and sequence proteins at unprecedented speed, sensitivity, and accuracy, providing advantages for protein evolution and phylogeny studies. There are three main methods for phylogenetic analysis using protein mass spectrometry – de novo protein sequencing followed by sequence alignment, direct phylogenetic reconstruction using protein mass profiles, and tree construction using peptide mass map data. Each method is compared with traditional gene sequence-based approaches.
ANALYTICAL METHODS
(2021)
Article
Pharmacology & Pharmacy
Takeshi Mori, Mai Hazekawa, Miyako Yoshida, Takuya Nishinakagawa, Takahiro Uchida, Daisuke Ishibashi
Summary: In this study, a LL-37 peptide fragment analog with cysteine at the N-terminus was conjugated with PLGA to improve the cell permeability and evaluate the anticancer activity in four cancer cell lines with high metastasis. The conjugate was shown to effectively inhibit cell proliferation, migration, and invasion, suggesting potential for cancer therapeutics.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2021)
Article
Microbiology
Camila Morschbacher Wilhelm, Maiara dos Santos Carneiro, Everton Inamine, Afonso Luis Barth
Summary: This study aimed to evaluate an adaptation of the MBT-ASTRA technique for faster antimicrobial susceptibility testing. The adapted method showed high categorical agreement with the standard method, indicating its potential for rapid AST results.
MICROBIOLOGY SPECTRUM
(2023)
Article
Chemistry, Applied
Yunhe Hong, Nicholas Birse, Brian Quinn, Yicong Li, Wenyang Jia, Saskia van Ruth, Christopher T. Elliott
Summary: In this study, the difference between wild and farmed salmon production was successfully characterized using matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-ToF MS) combined with chemometric analysis. The established method involved multivariate analysis techniques, such as principal component analysis (PCA), partial least squares-discriminant analysis (PLS-DA), and orthogonal partial least squares-discriminant analysis (OPLS-DA), to identify distinctive features in wild and farmed salmon products. The proposed method achieved 100% classification accuracy in discriminating farmed and wild salmon, as well as distinguishing different species of wild salmon. The results suggest that this method could be used as a reference for detecting salmon fraud related to production type and expand the application of MALDI-ToF technology in food authenticity testing.
Article
Microbiology
Arnaud Jabet, Anne-Cecile Normand, Alicia Moreno-Sabater, Jacques Guillot, Veronica Risco-Castillo, Sophie Brun, Magalie Demar, Romain Blaizot, Cecile Nabet, Ann Packeu, Renaud Piarroux
Summary: The objective of the study was to reduce recurrent errors between phylogenetically close species by adding new reference spectra. Diversifying the references and adding spectra from various culture media and culture durations improved identification performance, although confusion remained between certain closely related species.
Article
Food Science & Technology
Minghui Yan, Liwen Luo, Dandan Li, Zhenmin Liu, Ran Wei, Jia Yi, Liang Qiao, Chunping You
Summary: We developed an efficient strategy to assess the risk of biofilm formation by psychrotrophic Pseudomonas in raw milk using MALDI-TOF MS. By collecting molecular mass fingerprints of whole cells and combining multivariate statistical analysis with machine learning, we established a classification model for the biofilm-forming ability of psychrotrophs. The results showed that different biofilm-forming capabilities of Pseudomonas can be well distinguished by the MALDI-TOF MS molecular mass fingerprints. The established classification model demonstrated 100% accuracy in identifying biofilm-forming risk.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2023)
Article
Infectious Diseases
T. Garrigos, C. Neuwirth, A. Chapuis, J. Bador, L. Amoureux
Summary: The study aimed to establish a MALDI-TOF/MS Bruker database including 18 Achromobacter species and evaluate its suitability in laboratory settings. The new database accurately identified 99.4% of isolates, significantly outperforming the Bruker default database at 50.9%. This highlights the potential of using MALDI-TOF/MS with a local database for rapid and accurate identification.
CLINICAL MICROBIOLOGY AND INFECTION
(2021)
Retraction
Chemistry, Multidisciplinary
Feng Ding, Yuna Qian, Zaian Deng, Jitai Zhang, Yongchao Zhou, Lan Yang, Fangyan Wang, Juping Wang, Zhihua Zhou, Jianliang Shen
Summary: The study on size-selected silver nanoparticles for MALDI-TOF mass spectrometry of amyloid-beta peptides by Feng Ding et al. was retracted from Nanoscale journal in 2018.
Article
Infectious Diseases
Ana Candela, Manuel J. Arroyo, Maria Sanchez-Cueto, Mercedes Marin, Emilia Cercenado, Gema Mendez, Patricia Munoz, Luis Mancera, David Rodriguez-Temporal, Belen Rodriguez-Sanchez
Summary: The study evaluated matrix-assisted laser desorption ionization-iime of flight mass spectrometry (MALDI-TOF MS) and Fourier-transform infrared spectroscopy (FTIR-S) as diagnostic alternatives for the detection of Pseudomonas aeruginosa sequence type (ST) 175 isolates involved in a hospital outbreak. The results showed that the combination of these two technologies, along with machine learning tools, can effectively monitor high-risk clones and isolates in nosocomial outbreaks.
TRANSBOUNDARY AND EMERGING DISEASES
(2023)
Review
Chemistry, Analytical
Judy Gopal, Manikandan Muthu
Summary: Mushrooms have transitioned from a luxury food to a widely accepted nutrient-rich food. Mushroom polysaccharides have become icons of mushroom bioactivity, and the analytical techniques for their analysis have been consolidated and summarized.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2023)
Article
Biochemical Research Methods
Yi-Shan Li, Jau-Ling Suen, Wei-Lung Tseng, Chi-Yu Lu
Summary: The study developed a peptide probe for the detection of acrylamide by MALDI-TOF MS, which allows for detection in small sample volumes with a limit of detection as low as 0.05 ng/mu L without the need for organic solvents. The developed method showed a relative standard deviation and relative error of < 6.7% for intra- and inter-day assays.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Organic
Bernard Fernandez, Jean Armengaud, Gilles Subra, Christine Enjalbal
Summary: This study investigates the feasibility of using high energy charge remote fragmentations to analyze the N-terminus of proteins, and compares it with low energy collision-induced dissociations. The results show that the amino acid composition significantly affects the dissociation pathways of peptide backbones.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Mahdieh Dagina Pedersen, Andrew Megarry, Kaisa Naelapaa, Thomas Rades, Jenni Pessi
Summary: The compression behavior of oral formulations of proteins and peptides can be challenging due to the addition of poorly compactable permeation enhancers. This study demonstrates that tailoring the properties of peptide or protein particles can overcome the poor compression behavior, particularly in high-dose tablet formulations. Small and non-hollow spray-dried insulin particles showed the most significant enhancement in tabletability, especially in poorly tabletable formulations. The particle properties of the active pharmaceutical ingredient (API) play a crucial role in the manufacturability evaluation of poorly tabletable formulations.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Pharmacology & Pharmacy
Jacob Rune Jorgensen, Wolfgang Mohr, Matthias Rischer, Andreas Sauer, Shilpa Mistry, Anette Mullertz, Thomas Rades
Summary: In this study, the stability and intrinsic dissolution of vacuum compression molded (VCM) amorphous solid dispersions (ASDs) of efavirenz (EFV) were investigated. The solubility limits of EFV in seven polymers were determined using the melting point depression (MPD) method. The study found that combining preformulation miscibility determination and dissolution studies is important for rational decision-making regarding the stability and viability of ASD formulations.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Pharmacology & Pharmacy
Nicole Besley, Polly Browne, Megan Park, Polly Pesheva, Kirsten Wong, Natalie J. Hughes-Medlicott, Arlene McDowell
Summary: This study investigated the practices of prescribing and dispensing medicines in New Zealand zoos and found opportunities for pharmacists to be involved in animal care, which can enhance the health outcomes of animals in these facilities.
JOURNAL OF THE AMERICAN PHARMACISTS ASSOCIATION
(2023)
Article
Pharmacology & Pharmacy
Yixuan Wang, Thomas Rades, Holger Grohganz
Summary: In this study, the composition evolution of the ternary co-amorphous system CAR-TRP-HPMC was investigated by adding HPMC to previously formed binary systems (CAR - TRP + HPMC, CAR - HPMC + TRP and TRP - HPMC + CAR) prepared by ball milling. The miscibility of CAR with TRP was reduced by the addition of HPMC, as hydrogen bonds formed between CAR and polymer. Phase separation and crystallization of CAR and TRP were observed when their solubility limit in HPMC was exceeded. All ternary co-amorphous systems eventually reached the same composition, but followed different paths depending on the initially used binary system.
Article
Pharmacology & Pharmacy
Xiaoyue Xu, Thomas Rades, Holger Grohganz
Summary: It has been observed that water, as a plasticizer, can increase molecular mobility and decrease the glass transition temperature (Tg) in amorphous systems. However, a recent study found an anti-plasticizing effect of water on prilocaine (PRL), which could be used to moderate the plasticizing effect of water in co-amorphous systems. Nicotinamide (NIC) can form co-amorphous systems with PRL. In this study, the Tgs and molecular mobility of hydrated co-amorphous NIC-PRL systems were compared with those of anhydrous systems to investigate the effect of water.
EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS
(2023)
Article
Pharmacology & Pharmacy
Katharina Holzapfel, Thomas Rades, Claudia S. Leopold
Summary: The influence of an enantiomeric co-former and the preparation method on the solid-state properties and physical stability of co-amorphous systems was investigated in this study. It was found that the chirality of the co-former and the preparation method had an impact on the solid-state properties and physical stability of the systems.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Instruments & Instrumentation
Mette Klitgaard, Maja Norgaard Kristensen, Ramakrishnan Venkatasubramanian, Priscila Guerra, Jette Jacobsen, Ragna Berthelsen, Thomas Rades, Anette Mullertz
Summary: This study aimed to improve the preclinical evaluation of new oral drug formulations by investigating the DSS-induced colitis model. Various parameters were evaluated, and the disease activity index, colon length, and histological evaluation of the colon were identified as effective indicators of colitis in rats. The study also found that the DSS-induced colitis affected luminal pH, lipase activity, and concentrations of bile salts, polar lipids, and neutral lipids.
DRUG DELIVERY AND TRANSLATIONAL RESEARCH
(2023)
Article
Pharmacology & Pharmacy
Afnan Bany Odeh, Boushra El-Sayed, Matthias Manne Knopp, Thomas Rades, Lasse Ingerslev Blaabjerg
Summary: This study investigates the influence of PVP concentration and molecular weight on the precipitation inhibition of poorly soluble drugs, albendazole, ketoconazole, and tadalafil. The results showed that increasing the PVP concentration leads to a higher onset of nucleation and a lower precipitation rate, while the medium viscosity has no significant effect on the nucleation and precipitation rate.
Article
Pharmacology & Pharmacy
Peter I. I. I. J. G. Remoto, Karlis Berzins, Sara J. Fraser-Miller, Timothy M. Korter, Thomas Rades, Jukka Rantanen, Keith C. Gordon
Summary: The solid-state landscape of carbamazepine during dehydration was investigated using both low- (-300 to -15, 15 to 300 cm(-1)) and mid- (300 to 1800 cm(-1)) frequency Raman spectroscopy. Density functional theory with periodic boundary conditions was employed to characterize the carbamazepine dihydrate and different forms, which showed good agreement with experimental Raman spectra. The dehydration process of carbamazepine dihydrate at various temperatures (40, 45, 50, 55, and 60 ?) was explored using principal component analysis and multivariate curve resolution, revealing different transformation pathways of solid-state forms. Low-frequency Raman spectroscopy was found to effectively detect the rapid growth and subsequent decline of carbamazepine form IV, which was not as well observed by mid-frequency Raman spectroscopy. These findings highlight the potential benefits of low-frequency Raman spectroscopy in pharmaceutical process monitoring and control.
Article
Pharmacology & Pharmacy
Jacob Rune Jorgensen, Wolfgang Mohr, Matthias Rischer, Andreas Sauer, Shilpa Mistry, Thomas Rades, Anette Muellertz
Summary: The use of amorphous solid dispersions (ASDs) is a commonly applied formulation strategy to improve the oral bioavailability of poorly water-soluble drugs. However, establishing a predictive model for the in vitro-in vivo relationship (IVIVR) has been challenging. This study suggests that drug absorption may be overestimated in in vitro dissolution-permeation (D/P) setups, and proposes a modified D/P setup to improve predictability by avoiding direct dissolution of drug particles in the permeation barrier.
EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS
(2023)
Article
Pharmacology & Pharmacy
Mengwei Wang, Junbo Gong, Thomas Rades, Ines C. B. Martins
Summary: Ball milling can reduce the particle size of pharmaceutical powders and induce changes in their physical properties. In this study, we prepared three crystal forms of furosemide and used X-ray diffraction and modulated differential scanning calorimetry to characterize the samples. We found that forms I and III directly converted into an amorphous phase, while form II first underwent a polymorphic transition to form I and then gradually lost its crystallinity. The structural relaxation time of the amorphous fraction was longer for forms I and II, while it was shorter for form III, indicating an amorphous-to-amorphous transformation phenomenon.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Medicine, Research & Experimental
Anas Aljabbari, Shinji Kihara, Thomas Rades, Ben J. Boyd, Karlis Berzins
Summary: The adsorption of gut relevant biomolecules onto particles after oral administration of solid oral dosage forms is expected to form a gastrointestinal corona, which could influence solution-mediated solid-state transformations. This study used low-frequency Raman spectroscopy to investigate the in situ solid-state phase transformations under biorelevant conditions and the presence of biomolecules. The results showed a change in the solid-state transformation pathway from amorphous to crystalline drug and the role of biomolecules in influencing these transformations.
MOLECULAR PHARMACEUTICS
(2023)
Review
Medicine, Research & Experimental
Stacey J. Woods, Natalie J. Hughes-Medlicott, Arlene McDowell
Summary: Australasia is home to unique and endangered avian species. Drug administration for treatment and prophylaxis in this group of animals is challenging due to the lack of pharmacokinetic studies to guide dose requirements.
MOLECULAR PHARMACEUTICS
(2023)
Review
Pharmacology & Pharmacy
Yuehua Deng, Shiyuan Liu, Yanbin Jiang, Ines C. B. Martins, Thomas Rades
Summary: Multicomponent solid forms can enhance the properties of low molecular weight drugs, but predicting their formation in the early stages of formulation development is challenging. Empirical and computational methods have been developed, with artificial intelligence being the latest research focus.
Article
Chemistry, Multidisciplinary
Ines C. B. Martins, Anders S. Larsen, Anders O. Madsen, Olivia Aalling Frederiksen, Alexandra Correia, Kirsten M. O. Jensen, Henrik S. Jeppesen, Thomas Rades
Summary: Polyamorphism is a controversial solid-state phenomenon that is still not fully understood. In this study, three distinct polyamorphic forms of hydrochlorothiazide were discovered and their interconversions were investigated. Molecular dynamics simulations revealed differences in dihedral angle distributions between two of the polyamorphs, which may explain their different physicochemical properties.
Article
Pharmacology & Pharmacy
Greta Camilla Magnano, Marika Quadri, Elisabetta Palazzo, Roberta Lotti, Francesca Loschi, Stefano Dall'Acqua, Michela Abrami, Francesca Larese Filon, Alessandra Marconi, Dritan Hasa
Summary: This study aimed to investigate the loading of sildenafil citrate in three commercial transdermal vehicles using 3D full-thickness skin equivalent and compare the results with permeability experiments using porcine skin. The results showed that the results obtained using the 3D skin equivalent were comparable to those obtained using porcine skin, suggesting that the 3D skin model can be a valid alternative for ex-vivo skin absorption experiments.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2024)
Article
Pharmacology & Pharmacy
James W. Mckeage, Andrew Z. H. Tan, Andrew J. Taberner
Summary: Needle-free jet injection is a promising alternative drug delivery technique that offers rapid, non-invasive, and large-volume injections. The study presents a prototype multi-orifice nozzle and a computational fluid dynamic model to demonstrate the feasibility and effectiveness of this technology.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2024)
