Article
Biochemistry & Molecular Biology
Frida Stam, Sara Floren Lind, Anja Schroff, Sofia Zelleroth, Erik Nylander, Johan Gising, Alfhild Gronbladh, Mats Larhed, Mathias Hallberg
Summary: Angiotensin IV is a bioactive peptide that inhibits insulin-regulated aminopeptidase. HA08, a potent IRAP inhibitor, can restore cell viability in cells damaged by hydrogen peroxide.
CURRENT ISSUES IN MOLECULAR BIOLOGY
(2022)
Article
Multidisciplinary Sciences
Ewelina Weglarz-Tomczak, Jakub M. Tomczak, Michal Talma, Malgorzata Burda-Grabowska, Miroslaw Giurg, Stanley Brul
Summary: Organoselenium compounds were identified as a novel approach for inhibiting the activity of PL(pro)CoV2, with inhibitors showing potency in the nanomolar range for the first time. Differences between PLpro from SARS and CoV2 were also found, potentially correlating with the diverse dynamics of their replication and disease progression.
SCIENTIFIC REPORTS
(2021)
Article
Biochemistry & Molecular Biology
Sudarsana Reddy Vanga, Johan Aqvist, Anders Hallberg, Hugo Gutierrez-de-Teran
Summary: Inhibition of insulin-regulated aminopeptidase can enhance memory and cognition in animal models. A new binding model was proposed and validated through computational simulations, providing valuable insights for further optimization of novel IRAP inhibitors.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Chemistry, Medicinal
Alex Maolanon, Athanasios Papangelis, David Kawiecki, Tung-Chung Mou, Jed T. Syrenne, Feng Yi, Kasper B. Hansen, Rasmus P. Clausen
Summary: A versatile stereoselective route was developed for synthesizing new 2'-(S)-CCG-IV analogues, allowing for late stage diversification. The evaluation of these analogues demonstrated the potential for developing subtype-specific NMDA receptor agonists with varying potency and efficacy. The crystal structure analysis of the agonist binding domain provided insights into the structural determinants of agonist efficacy.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Nan Zheng, Sean B. Christensen, Cheryl Dowell, Landa Purushottam, Jack J. Skalicky, J. Michael McIntosh, Danny Hung-Chieh Chou
Summary: The research team designed stabilized RgIA analogues as nonopioid analgesic agents, by substituting disulfide loop I with methylene thioacetal in the RgIA skeleton. They found that RgIA-5524 exhibited highly selective inhibition of α9α10 nAChRs and showed potential therapeutic effects in relieving neuropathic pain in in vivo studies.
JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Applied
Heidi Demaegdt, Nadia Waegeneers, Karlien Cheyns, Ann Ruttens
Summary: Oral clay products may contain arsenic, with varying levels of bioavailability, potentially posing health risks to the general population and sensitive groups.
FOOD ADDITIVES AND CONTAMINANTS PART A-CHEMISTRY ANALYSIS CONTROL EXPOSURE & RISK ASSESSMENT
(2021)
Article
Chemistry, Applied
Karlien Cheyns, Heidi Demaegdt, Nadia Waegeneers, Ann Ruttens
Summary: This study evaluated the potential health risks of arsenic in food supplements containing algae or cyanobacteria, indicating that certain products may pose health risks for specific population groups. Further research on the toxicity of AsSugars and development of limits for arsenic species in food supplements is suggested.
FOOD ADDITIVES AND CONTAMINANTS PART A-CHEMISTRY ANALYSIS CONTROL EXPOSURE & RISK ASSESSMENT
(2021)
Review
Chemistry, Multidisciplinary
Lotta Turunen, Jorn H. Hansen, Mate Erdelyi
Summary: Halogen bonding, a flourishing field of research, has laid the foundation for widespread applications in chemistry. Despite being awarded a Nobel prize, little recognition has been given to Odd Hassel, whose pioneering contributions continue to impact the scientific community today.
Article
Chemistry, Medicinal
Yunhui Ge, Si Zhang, Mate Erdelyi, Vincent A. Voelz
Summary: Understanding mechanisms of protein folding and binding is crucial for designing their molecular function. MD simulations and MSM approaches provide a powerful way to understand complex conformational changes over long time scales. The study investigated the role of preorganization in peptide binding to protein targets, revealing a significant relationship between the relative preorganization of each ligand in solution and its affinity for MDM2.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Organic
Elena Reutskaya, Alexander Sapegin, Stefan Peintner, Mate Erdelyi, Mikhail Krasavin
Summary: The mechanism of a thiazepinone ring expansion reaction was investigated, revealing that sulfone derivatives exhibit a higher rate of ring expansion compared to thioethers. Additionally, in certain cases, the cis- and trans-isomers of the resulting products were found to be stabilized through intramolecular hydrogen bonds.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Stefan Kuhn, Lianne H. E. Wieske, Paul Trevorrow, Daniel Schoeber, Nils E. Schloerer, Jean-Marc Nuzillard, Pavel Kessler, Jochen Junker, Angel Herraez, Christophe Fares, Mate Erdelyi, Damien Jeannerat
Summary: The NMReDATA format is proposed as a standardized way to store and exchange NMR data and metadata of chemical compounds. This paper discusses analytical workflows utilizing the NMReDATA format and provides a repository of sample data for validating software packages.
MAGNETIC RESONANCE IN CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Fabio Begnini, Vasanthanathan Poongavanam, Yoseph Atilaw, Mate Erdelyi, Stefan Schiesser, Jan Kihlberg
Summary: Conformation-dependent 3D descriptors have been shown to provide better predictions of the physicochemical properties of macrocycles than 2D descriptors. Calculating descriptors from solution-phase conformational ensembles and conformational sampling can be useful for ranking the cell permeability of macrocycles and contributing to their prioritization in lead optimization. Such methods may allow for the accurate ranking of passive permeability for moderately flexible macrocycles.
ACS MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Stefan Peintner, Mate Erdelyi
Summary: This study introduces a strategy for accurate experimental description of weak chemical forces in solution, demonstrating its scope and effectiveness through experiments. The methodology utilizes entropic advantage and ensemble analysis to describe the orientation of weak force interactions, and derives thermodynamic constants through temperature-dependent chemical shift analysis.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Maria Quant, Andreas Erbs Hillers-Bendtsen, Shima Ghasemi, Mate Erdelyi, Zhihang Wang, Lidiya M. Muhammad, Nina Kann, Kurt Mikkelsen, Kasper Moth-Poulsen
Summary: This study presents a novel cross-coupling reaction strategy for the efficient synthesis of a series of new BOD compounds, capable of reversible transformation into TCOs with minimal degradation over multiple cycles. Computational and experimental findings demonstrate the potential for designing future BOD/TCO systems with tailored properties, showing higher storage energies compared to norbornadiene.
Article
Chemistry, Medicinal
Lianne H. E. Wieske, Jonathan Bogaerts, Albin A. M. Leding, Scott Wilcox, Anna Andersson Rasmussen, Kinga Leszczak, Lotta Turunen, Wouter A. Herrebout, Madlen Hubert, Annette Bayer, Mate Erdelyi
Summary: Carbapenem resistance caused by metallo-beta-lactamases is a serious global challenge. In this study, the backbone NMR resonance assignment of VIM-2 was disclosed, providing possibilities for studying this important enzyme and its potential inhibitors.
ACS MEDICINAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Katarzyna Palica, Manuela Voracova, Susann Skagseth, Anna Andersson Rasmussen, Lisa Allander, Madlen Hubert, Linus Sandegren, Hanna-Kirstirep Schroder Leiros, Hanna Andersson, Mate Erdelyi
Summary: Infectious diseases remain a major concern for public health in the 21st century, and the development of antimicrobial resistance by microbes is a significant problem. The study found that phosphonamidate compounds have the potential to become a new generation of antibiotic therapeutics to combat metallo-beta-lactamase-resistant bacteria.
Article
Chemistry, Medicinal
Gasper Maeda, Pieter J. Gilissen, Catarina Bourgard, Jelle van der Wal, Joan J. E. Munissi, Stephen S. Nyandoro, Mate Erdelyi
Summary: Several compounds were isolated from the leaves of Uvaria pandensis Verdc., showing antibacterial and cytotoxic activities.
Article
Chemistry, Multidisciplinary
Scott Wilcox, Daniel Sethio, Jas S. Ward, Antonio Frontera, Roland Lindh, Kari Rissanen, Mate Erdelyi
Summary: The interaction between a [bis(pyridine)iodine(i)](+) cation and a [bis(pyridine)silver(i)](+) cation, where an iodonium ion acts as a nucleophile by transferring electron density to the silver(i) cation, is reinvestigated in this study. No measurable interaction is observed between the cationic species in solution using NMR. DFT calculations suggest that any attractive interaction between these complexes in solution is primarily due to the pi-pi interaction of pyridines.
CHEMICAL COMMUNICATIONS
(2022)
Meeting Abstract
Biophysics
Thi Dung Nguyen, Robert Raddi, Mate Erdelyi, Vincent Voelz
BIOPHYSICAL JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Stefan Peintner, Mate Erdelyi
Summary: This article presents a strategy for accurately describing weak chemical forces in solution, demonstrating the geometric and thermodynamic characterization of the weak halogen bond. By using a combination of NOE- and RDC-based ensemble analyses, this methodology allows for the precise orientation of donor and acceptor sites to be determined, paving the way for improved understanding and strategic use of weak forces in chemistry and biology.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)