Article
Chemistry, Applied
Anton Georgiev, Dancho Yordanov, Nikoleta Ivanova, Vera Deneva, Nikolay Vassilev, Fadhil S. Kamounah, Michael Pittelkow, Aurelien Crochet, Katharina M. Fromm, Liudmil Antonov
Summary: Two novel Schiff bases based on 7-hydroxyquinoline have been synthesized and studied for their spectral properties, indicating their potential as bistable switches. However, intramolecular rotation does not occur upon protonation with trifluoroacetic acid after forming complexes with the acidic counter ion.
Article
Chemistry, Physical
Andrii Pyrih, Andrzej Lapinski, Sylwia Ziebab, Roman Lesyk, Mariusz Jaskolski, Andrzej K. Gzella
Summary: New compounds, 5-dimethylaminomethylidene-4-phenylamino-1,3-thiazol-2(5H)-one and 5-methoxycarbonylmethylidene-4-phenylamino-1,3-thiazol-2(5H)-one, were synthesized and studied. Their crystal structure, chemical environment, and intermolecular interactions were analyzed using various methods, including X-ray diffraction, NMR, and FT-IR spectroscopy. The compounds exhibited amine tautomeric form in both solution and solid state, and the molecular interactions were investigated with a focus on stereoisomerism and proton tautomerism. The conformational analysis revealed the preferred coplanar arrangement of the thiazolin-2-one and phenyl systems.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Michael Gock, Michael Lutter, Anna Pintus, Dieter Schollmeier, Massimiliano Arca, Vito Lippolis, Klaus Jurkschat
Summary: The phosphorus-containing aryllithium compound reacted with various reagents to yield aryldiphenylphosphane chalcogenides and benzoxaphos-phaphospholes, which were characterized structurally.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Iran Rojas-Leon, Gelen Gomez-Jaimes, Pedro Montes-Tolentino, Wolf Hiller, Hazem Alnasr, Braulio Rodriguez-Molina, Iran F. Hernandez-Ahuactzi, Hiram Beltran, Klaus Jurkschat, Herbert Hopfl
Summary: Hydrolysis reactions of di- and trinuclear organotin halides resulted in large novel cage compounds containing Sn-O-Sn bridges, with octanuclear tetraorganodistannoxanes showing double-ladder motifs. Among them, the co-crystal 2.0.48 I-2 exhibited the largest spacing reported to date for distannoxane-based double ladders. DFT calculations were conducted for both hexanuclear cage compound and a related octanuclear congener alongside experimental work.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Novriyandi Hanif, Trianda Ayuning Tyas, Lestari Hidayati, Fabians Faisal Dinelsa, Dian Provita, Nyimas Ratna Kinnary, Fauzi Muhamad Prasetiawan, Gibral Abdul Khalik, Zaki Mubarok, Dudi Tohir, Andi Setiawan, Muhamad Farid, Viqqi Kurnianda, Anggia Murni, Nicole J. de Voogd, Junichi Tanaka
Summary: PBDE compounds derived from marine organisms were studied for their potential as anticancer or antibacterial lead structures through reactions and computational studies. Six PBDEs were isolated from a marine sponge, with new compounds identified through methylation, acetylation, and debromination reactions. Some compounds showed significant antibacterial activity and cytotoxicity, with the number of bromine atoms and phenol functional groups playing an important role in their activity. Analysis of frontier molecular orbitals supported the experimental findings.
Article
Biochemistry & Molecular Biology
Anna E. Tarcza, Alexandra M. Z. Slawin, Cameron L. Carpenter-Warren, Michael Buhl, Petr Kilian, Brian A. Chalmers
Summary: A series of oxidized acenaphthene species with peri-substituted phosphorus and selenium have been isolated and characterized. The presence of two major rotamers in solution has been observed and identified using NMR spectroscopy, VT NMR, DFT calculations, and solid-state NMR. The oxidation process leads to the loss of through-space coupling.
Article
Chemistry, Multidisciplinary
Sarah N. Spisak, Zheng Zhou, Shuyang Liu, Qi Xu, Zheng Wei, Kenta Kato, Yasutomo Segawa, Kenichiro Itami, Andrey Yu. Rogachev, Marina A. Petrukhina
Summary: The stepwise chemical reduction of a molecular warped nanographene allowed the isolation of three different reduced states, providing a unique series of nanosized carbanions for in-depth structural analysis. The 3D molecular electrostatic potential maps identified the negative charge localization at the central part of the nanographene surface, where selective coordination of Cs+ ions is confirmed crystallographically. The in-depth theoretical investigation revealed a complex response of the nanographene to the stepwise electron acquisition, resulting in notable changes in the electronic structure and site-dependent aromaticity of the resulting carbanions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Bertram Peters, Gina Stuhrmann, Fabian Mack, Florian Weigend, Stefanie Dehnen
Summary: Two generally different types of supertetrahedral clusters have been identified: one with an organic ligand shell, low charges, and high solubility, while the other type is ligand-free, with high charges and low solubility. By synthesizing and fully characterizing two salts with a minimal number of organic substituents, high solubility in CH2Cl2 or CH3CN was achieved, indicating nearly unaffected band gaps in the optical absorption properties. These findings were rationalized and explained through high-level quantum chemical studies.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Analytical
Ozgur Yavuz, Mustafa Sezen, Yusuf Alcay, Mustafa Semih Yildirim, Kerem Kaya, Yilmaz Ozkilic, Nurcan Senyurt Tuzun, Ismail Yilmaz
Summary: New multichannel sensors based on unsymmetrical phthalocyanines were developed for Be2+ determination in water and THF, showing high selectivity and sensitivity. With fast response times, these sensors can effectively detect Be2+ compared to other sensors in literature.
SENSORS AND ACTUATORS B-CHEMICAL
(2021)
Article
Chemistry, Multidisciplinary
Fuxing Pan, Marcel Lukanowski, Florian Weigend, Stefanie Dehnen
Summary: The compound features a unique structure that showcases the flexibility and innovativeness of the transition metal ligands surrounding the metal atom. Despite the transition metal atoms having only twofold coordination, the overall structure of the complex also demonstrates flexibility. Experimental and theoretical studies provide insights into multimetallic cluster synthesis reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Daniele Toffoli, Elisa Bernes, Albano Cossaro, Gabriele Balducci, Mauro Stener, Silvia Mauri, Giovanna Fronzoni
Summary: The electronic properties of 2D boroxine networks were investigated by simulating NEXAFS spectra, revealing discrepancies between experimental and calculated results, suggesting strong interaction between 2D boroxine networks and the gold substrate.
Article
Chemistry, Multidisciplinary
Zheng Zhou, Jesus M. Fernandez-Garcia, Yikun Zhu, Paul J. Evans, Rafael Rodriguez, Jeanne Crassous, Zheng Wei, Israel Fernandez, Marina A. Petrukhina, Nazario Martin
Summary: Chemical reduction of pi-conjugated bilayer nanographene using K and Rb resulted in the formation of two new ion compounds, demonstrating an uncommon hydrogenation process in graphene that leads to changes and slippage in the bilayers. This provides a new insight into the structure and properties of graphene.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Hannah Siera, Saber Mehrparvar, Jonas Fax, Mathis Kreuzahler, Gebhard Haberhauer
Summary: Size and shape are crucial for the function and properties of a molecular system. However, existing methods for determining distances within a molecule have limitations. In this study, we introduce a molecular spring and demonstrate that C-13 NMR spectroscopy can accurately measure distances within macrocycles in the range of 10 angstrom. We also discover a previously overlooked phenomenon of thermal shrinking, which can potentially be used to alter the function of a system by changing its length.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Vladimir Ya. Lee, Ryo Sakai, Kazunori Takanashi, Olga A. Gapurenko, Ruslan M. Minyaev, Heinz Gornitzka, Akira Sekiguchi
Summary: Two novel 18-electron titanium germylene complexes with distinct structural characteristics were synthesized and classified as different types of complexes, providing important insights into the chemical bonding between germanium and titanium.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Leonid P. Salamakha, Oksana Sologub, Berthold Stoeger, Herwig Michor, Peter F. Rogl, Ernst Bauer
Summary: The existence of a boron-filled fl-Mn-type compound has been observed for the first time in the Pd-Cu-B system. The crystal structure, homogeneity field, and phase equilibria of this compound have been studied using various analytical methods. It has been found that the B-filled fl-Mn-type structure exists within a certain compositional range with specific boron population. The metallic behavior and electronic structure of this compound have also been examined.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Microbiology
Laura Dabos, Joanna E. Raczynska, Pierre Bogaerts, Agustin Zavala, Delphine Girlich, Remy A. Bonnin, Laurent Dortet, Aurelie Peyrat, Pascal Retailleau, Bogdan I. Iorga, Mariusz Jaskolski, Youri Glupczynski, Thierry Naas
Summary: OXA-48-producing Enterobacterales have disseminated globally, with several variants reported, differing by a few amino acid substitutions or deletions, mostly in the /35-/36 loop region. OXA-517, a natural variant of OXA-48, with an Arg214Lys substitution and a deletion in the β5-β6 loop, has the ability to hydrolyze extended-spectrum cephalosporins and carbapenems. This study highlights the remarkable ability of OXA-48-like carbapenemases to evolve through mutation/deletion in the β5-β6 loop to expand their hydrolysis spectrum.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
(2023)
Article
Biochemistry & Molecular Biology
Marta Ignasiak-Kciuk, Karolina Nowicka-Bauer, Marta Grzechowiak, Tina Ravnsborg, Kamil Frackowiak, Ole N. Jensen, Mariusz Jaskolski, Bronislaw Marciniak
Summary: This study investigates the sensitized photo-oxidation reaction using carboxybenzophenone (CB) as a sensitizer and a PR-10 protein (MtN13) as a quencher. It reveals the specific binding of CB in the protein's hydrophobic cavity and the amino acid residues creating adducts with the sensitizer. The study also elucidates the mechanisms of CB quenching and the influence of neighboring groups on the oxidation process.
FREE RADICAL BIOLOGY AND MEDICINE
(2023)
Article
Chemistry, Physical
Andrii Pyrih, Andrzej Lapinski, Sylwia Ziebab, Roman Lesyk, Mariusz Jaskolski, Andrzej K. Gzella
Summary: New compounds, 5-dimethylaminomethylidene-4-phenylamino-1,3-thiazol-2(5H)-one and 5-methoxycarbonylmethylidene-4-phenylamino-1,3-thiazol-2(5H)-one, were synthesized and studied. Their crystal structure, chemical environment, and intermolecular interactions were analyzed using various methods, including X-ray diffraction, NMR, and FT-IR spectroscopy. The compounds exhibited amine tautomeric form in both solution and solid state, and the molecular interactions were investigated with a focus on stereoisomerism and proton tautomerism. The conformational analysis revealed the preferred coplanar arrangement of the thiazolin-2-one and phenyl systems.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Maciej Janicki, Anna Sciuk, Andrzej Zielezinski, Milosz Ruszkowski, Agnieszka Ludwikow, Wojciech M. Karlowski, Mariusz Jaskolski, Joanna I. Loch
Summary: We designed and produced five new variants of the EcAIII enzyme through a nature-inspired mutagenesis approach. These modified proteins were characterized using spectroscopic and crystallographic methods, confirming their enzymatic activity. The crystal structures of the variants revealed new conformational states and allowed observation of an acyl-enzyme intermediate. Moreover, we used computational methods to study how mutations at the M200 residue affect the active site and substrate binding mode of selected bacterial orthologs.
Article
Chemistry, Multidisciplinary
Andrii Pyrih, Andrzej Lapinski, Sylwia Zieba, Adam Mizera, Roman Lesyk, Mariusz Jaskolski, Andrzej K. Gzella
Summary: Three new derivatives of 5-dimethylaminomethylidene-4-phenylamino-1,3-thiazol-2(5H)-one were synthesized and their prototropic tautomerism was studied. The compounds were found to exist solely in the amino tautomeric form in both solid and liquid phases. The electronic effects, molecular conformation, and intermolecular interactions in the crystals were analyzed.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2023)
Article
Plant Sciences
Marta Grzechowiak, Joanna Sliwiak, Mariusz Jaskolski, Milosz Ruszkowski
Summary: Glutamate dehydrogenase (GDH) is an enzyme that plays a crucial role in the nitrogen and carbon metabolism of plants. This study focuses on AtGDH2, one of the three isoforms found in Arabidopsis thaliana. The researchers discovered that the calcium binding site in AtGDH2 is different from what was previously predicted, suggesting a structural rather than catalytic role. Comparative analysis of AtGDH1 and AtGDH2 showed similar behavior, with calcium having only a minor effect. However, gene expression profiles indicate that AtGDH2 is the most prevalent isoform.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2023)
Review
Cell Biology
Olga Klaudia Szewczyk-Roszczenko, Piotr Roszczenko, Anna Shmakova, Nataliya Finiuk, Serhii Holota, Roman Lesyk, Anna Bielawska, Yegor Vassetzky, Krzysztof Bielawski
Summary: Endocytosis is a major cellular communication process that can be hijacked by pathogens and involved in oncogenic transformation. This review explores different approaches to inhibit endocytosis, discusses chemical inhibitors, and explores potential clinical applications.
Article
Pharmacology & Pharmacy
Sergii Demchenko, Roman Lesyk, Oleh Yadlovskyi, Serhii Holota, Sergii Yarmoluk, Sergii Tsyhankov, Anatolii Demchenko
Summary: Non-steroidal anti-inflammatory drugs (NSAIDs) are widely used but searching for and creating new NSAIDs continues to be a challenge due to risks associated with their use. This study focuses on triazole-azepine hybrid molecules as potential NSAIDs. In silico evaluation using SwissADME and in vivo screening in mice were conducted, resulting in identification of derivatives with greater activity compared to reference drugs. Preliminary SAR analysis was performed based on screening results.
SCIENTIA PHARMACEUTICA
(2023)
Article
Pharmacology & Pharmacy
Yulian Konechnyi, Andrii Lozynskyi, Iryna Ivasechko, Tetiana Dumych, Solomiya Paryzhak, Oksana Hrushka, Ulyana Partyka, Iryna Pasichnyuk, Dmytro Khylyuk, Roman Lesyk
Summary: In this study, a previously studied compound was screened for antimicrobial, antifungal, anti-allergic, and antitumor activities. It was found to have slight antimicrobial and antitumor activity, as well as anti-inflammatory and anti-allergic activities. Molecular docking confirmed its good bonding with specific targets and it was identified as a potential PPAR? modulator, which is important in allergy, cancer, and cardiovascular diseases pathogenesis.
SCIENTIA PHARMACEUTICA
(2023)
Article
Pharmacology & Pharmacy
Yuliia Kremin, Lilia Lesyk, Roman Lesyk, Oksana Levytska, Bohdan Hromovyk
Summary: As members of a public trust profession, pharmacists are the most accessible medical team members. Therefore, every pharmacist must know the scope of their professional roles and professional functions. The study aimed to detail the major roles into a pooled set of functions.
SCIENTIA PHARMACEUTICA
(2023)
Article
Biochemistry & Molecular Biology
Anna Kryshchyshyn-Dylevych, Danylo Kaminskyy, Roman Lesyk
Summary: This study synthesized and screened a class of novel thiopyranothiazole molecules with broad pharmacological profiles against various viruses. The results showed that some derivatives exhibited strong antiviral activity against Influenza Virus type A, indicating the potential of thiopyranothiazoles as antiviral agents.
CHEMICO-BIOLOGICAL INTERACTIONS
(2023)
Article
Chemistry, Physical
Andrii Pyrih, Andrzej Lapinski, Sylwia Zieba, Adam Mizera, Roman Lesyk, Andrzej K. Gzella, Mariusz Jaskolski
Summary: In this article, we reported the recent findings of our systematic studies on the effects of phenyl-ring substituents on proton tautomerism and stereoisomerism in 4-phenylamino-1,3-thiazol-2(5H)-one derivatives. Through synthesis, spectral analysis, and crystal studies, we found that these compounds exist solely in the amino tautomeric form and exhibit a specific arrangement.
JOURNAL OF MOLECULAR STRUCTURE
(2024)