Article
Chemistry, Multidisciplinary
Alexander Kastner, Hemma Schueffl, Patrick A. Yassemipour, Bernhard K. Keppler, Petra Heffeter, Christian R. Kowol
Summary: Platinum(IV) prodrugs are promising alternatives to platinum(II) anticancer therapeutics. This study investigated the reactivity and synthetic usability of a platinum(IV) complex with hydrolyzable equatorial ligands, and successfully synthesized stable platinum(IV) complexes suitable for long-circulating tumor-targeting strategies. Additionally, platinum(IV) complexes with equatorial maleimides were synthesized, showing prolonged plasma half-life and improved anticancer activity compared to oxaliplatin.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Johannes Karges, Mark Kalaj, Milan Gembicky, Seth M. Cohen
Summary: This study proposes a novel approach in drug design, utilizing inorganic metal complexes as inhibitors for the 3CL(pro) cysteine protease of the SARS-CoV-2 virus. Preliminary studies show promising results of selective inhibition and effectiveness.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Biochemistry & Molecular Biology
Marco Cordani, Esther Resines-Urien, Arturo Gamonal, Paula Milan-Rois, Lionel Salmon, Azzedine Bousseksou, Jose Sanchez Costa, Alvaro Somoza
Summary: Pancreatic cancer is a fatal disease with poor treatment outcomes. New triazole-based coordination trimers made with soluble Fe(II) were found effective in increasing reactive oxygen species and enhancing the efficacy of gemcitabine in pancreatic cancer cell lines. Further evaluation in animal models is necessary, but these results suggest potential for iron-based materials in biomedicine and pancreatic cancer treatment.
Article
Chemistry, Inorganic & Nuclear
Subhadeep Paul, Subhadarsini Sahoo, Somarupa Sahoo, Chelliah Jayabaskaran, Akhil R. Chakravarty
Summary: In this study, ruthenium(II) polypyridyl complexes were used as photosensitizers with enhanced absorption in the visible region, and their application in photodynamic therapy was investigated. Among them, a bichromophoric compound (complex 3) exhibited high photosensitivity and photocytotoxicity, demonstrating promising potential for cancer cell treatment.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Maria Mazur, Kamil Ziemkiewicz, Karol Rawiak, Kacper Kisiel, Patrycja Winska, Krystyna Deresz, Katarzyna N. Jarzembska, Wlodzimierz Buchowicz
Summary: This study investigated the reductive aminations of ferrocenecarboxaldehyde and its derivatives, resulting in the synthesis of aminomethyl aldehydes and aminomethyl alcohol. The isolated derivatives were fully characterized using spectroscopic techniques, and the crystal structures of four representative compounds were determined using single-crystal X-ray diffraction. The MTT assay demonstrated that these simple ferrocene derivatives exhibit anticancer activity.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Editorial Material
Crystallography
Alexander S. Novikov
Summary: This editorial announces a special issue on the theoretical investigation of non-covalent interactions in crystals. The special issue covers the latest progress in data science, artificial intelligence, quantum and computational chemistry, and highlights the main successes in the field of fundamental theoretical studies of non-covalent interactions over the past year.
Article
Chemistry, Multidisciplinary
Haia Kharraz, Hadi Hachem, Yann Le Gal, Thierry Roisnel, Olivier Jeannin, Frederic Barriere, Thierry Guizouarn, Dominique Lorcy
Summary: Tetrathiafulvalenes (TTFs) were functionalized with groups that enhance non-covalent intermolecular interactions. The study involved designing appropriate precursors and assessing the electronic effect of the substituents on the overall donating ability of the TTFs. Charge transfer salts were prepared and their crystal structures were analyzed to understand the stacking mode and non-covalent interactions in the solid state.
Article
Chemistry, Multidisciplinary
Xiao Meng, Shu Xu, Changqing Chen, Lihui Guo, Yuguo Ma
Summary: An efficient topochemical azide-alkyne cycloaddition polymerization of monomers was achieved through a supramolecular approach. The introduction of amide moieties provided hydrogen bonding to strengthen molecular preorganization in the crystal lattice. The prearrangement of azide and alkyne functional groups in the crystalline state facilitated the reaction and resulted in a high regioselectivity to 1,4-triazole products. This research provides a direct and modulatable way for efficient and green polymerizations.
Article
Polymer Science
Erez Cohen, Liat Avram, Elena Poverenov
Summary: This study suggests using non-covalent supramolecular interactions to improve the mechanical and barrier properties of nature-sourced polymers. By controlling the modification of chitosan, biopolymers with tailored thermal, mechanical, and surface properties can be obtained. These findings have the potential to become a method for the formation of high-performance biodegradable alternatives to petroleum-based polymers, with applications in packaging, food, agriculture, and medicine.
MACROMOLECULAR RAPID COMMUNICATIONS
(2023)
Article
Chemistry, Medicinal
Yong Wang, Pascal Pigeon, Wei Li, Jiangkun Yan, Patrick M. Dansette, Mohamed Othman, Michael J. McGlinchey, Gerard Jaouen
Summary: Ferrociphenols, compounds characterized by a biologically active redox motif, have anticancer properties. This study synthesized a variety of ferrociphenols with nitrogen-containing substituents and investigated their structure-activity relationships. Oxidative metabolism experiments and ROS-related bioactivity measurements were conducted to explore the cytotoxicity of imidoferrociphenols. Additionally, dimerization phenomenon observed in the crystal structure of a ferrociphenol may affect its antitumor activity.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Editorial Material
Polymer Science
Alexander S. Novikov
Summary: Non-covalent interactions are a key topic in modern chemical science, with significant effects on the properties of polymers. This Special Issue collects fundamental and applied research papers focused on non-covalent interactions in polymer chemistry and related fields, including original research articles and comprehensive review papers. The scope of the Special Issue is broad, welcoming contributions on the synthesis, structure, functionality, and properties of polymer systems involving non-covalent interactions.
Article
Multidisciplinary Sciences
Anokhi Shah, Michael J. Taylor, Giulia Molinaro, Sellamuthu Anbu, Margaux Verdu, Lucy Jennings, Iuliia Mikulska, Sofia Diaz-Moreno, Hassane EL Mkami, Graham M. Smith, Melanie M. Britton, Janet E. Lovett, Anna F. A. Peacock
Summary: We report the creation of a new copper-binding site within a protein scaffold, which shows promise as an MRI contrast agent despite the general belief that copper is unsuitable for this purpose. The copper coiled coil displays relaxivity values equal to or better than those of the Gd(III) analog, challenging the current consensus. This study demonstrates the power of de novo peptide design in accessing abiological chemistry for practical applications.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Multidisciplinary
M. Manikandan, Sushanta Chhatar, Shubhankar Gadre, Subhadeep Paul, Shreyas P. Vaidya, Subhash Khatri, Prakash Duari, Jyoti Kode, Arvind Ingle, Ullas Kolthur-Seetharam, Malay Patra
Summary: This study investigates the impact of reactivity on functional platinum(II) anticancer agents and finds that more reactive complexes have higher cellular uptake and anticancer potency in vitro, but the less reactive complexes show improved tissue and tumor accumulation and better anticancer efficacy in vivo.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Polymer Science
Laura Nicolle, Celine M. A. Journot, Sandrine Gerber-Lemaire
Summary: Chitosan, a natural biopolymer, has attracted great interest in research fields due to its biocompatibility, biodegradability, and mechanical properties. Various types of chemical modifications, including covalent and non-covalent methods, have been applied to improve its properties. Characterization techniques for chitosan derivatives are also important in determining their composition and physical properties.
Article
Chemistry, Multidisciplinary
Deepak Badgurjar, Madison Huynh, Benjamin Masters, Anna Wuttig
Summary: We report a synthetic strategy that allows for the molecular definition of electrified interfaces independent of the electrode's surface chemistry. By appending ferrocene redox reporters to amphiphiles, we achieve a self-assembled layer stable over a wide voltage range. The design is reversible and can be applied across various electrode materials and morphologies.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Yongxiang Zheng, Baptiste Moegle, Santanu Ghosh, Anna Perfetto, Davide Luise, Ilaria Ciofini, Laurence Miesch
Summary: A copper-mediated coupling reaction between ynamides and diazo-compounds to produce N-allenamides has been reported, providing a facile and rapid access to terminal N-allenamides with wide functional group compatibility on the nitrogen. This method was successfully applied to the synthesis of fluorine-substituted N-allenamides, which are important building blocks in various fields. DFT calculations provided insights into the mechanism involved in this reaction.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Inorganic & Nuclear
Juan Sanz Garcia, Marie Gaschard, Isabelle Navizet, Mehdi Sahihi, Siden Top, Yong Wang, Pascal Pigeon, Anne Vessieres, Michele Salmain, Gerard Jaouen
Summary: The family of ferrocifens, derived from the anti-oestrogen tamoxifen, exhibit a broad antitumor activity by generating reactive oxygen species and electrophilic quinone methides. In addition to their known targets, cathepsin B was unexpectedly identified as a new target for ferrocifens.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Eric Bremond, Marika Savarese, Nadia Rega, Ilaria Ciofini, Carlo Adamo
Summary: By using different density functional approximations, we reconstructed the free energy profiles along reaction pathways and compared the computed barrier heights of proton transfer reactions using two different methods. The results show that the choice of density functional has a significant impact on the computed results, with local density functionals often underestimating the barrier heights.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Feven Alemu Korsaye, Aurelien de la Lande, Ilaria Ciofini
Summary: This paper presents a density-based method for describing and diagnosing the electronic density evolution in real-time time-dependent density functional theory simulations of a family of organic molecules. By computing charge transfer distance and diagnostic indices, the redistribution of density can be analyzed, and artificial factors in the simulations can be identified.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Davide Luise, Massimo Christian D'Alterio, Giovanni Talarico, Ilaria Ciofini, Frederic Labat
Summary: The absorption spectra of polymers derived from different positions of phenylenediamines were simulated using DFT calculations and TD-DFT simulations. The results were compared with solvated oligomers extracted from periodic structures. The study showed that for ortho- and para-phenylenediamines, modeling solvated dimers already achieved agreement with experimental data, while for meta-phenylenediamine, the inclusion of long-range electrostatic effects is necessary.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Pierre Idlas, Abdallah Ladaycia, Fariba Nemati, Elise Lepeltier, Pascal Pigeon, Gerard Jaouen, Didier Decaudin, Catherine Passirani
Summary: Ovarian cancer is a deadly malignancy in women due to multidrug resistance. This study evaluated the efficacy of ferrocifen stealth lipid nanocapsules in treating ovarian cancer, and found that combination therapy with ferrocifen and standard chemotherapy can effectively treat resistant ovarian cancer.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Biochemistry & Molecular Biology
Charles Fayolle, Pascal Pigeon, Nathalie Fischer-Durand, Michele Salmain, Olivier Buriez, Anne Vessieres, Eric Labbe
Summary: The first fluorescent ferrociphenol derivative has been synthesized, and its fluorescence properties were found to be dependent on the redox state of the ferrocene group. This compound could serve as a useful tool to study the biodistribution and redox state of ferrociphenols in cancer cells.
Review
Chemistry, Physical
J. C. Sancho-Garcia, E. Bremond, A. J. Perez-Jimenez, I Ciofini, C. Adamo
Summary: The development of approximations for electronic structure calculations is crucial in theoretical and computational chemistry. We have developed a set of non-empirical density functional expressions that are accurate, widely applicable, and can compete with wavefunction methods. These methods can be applied to study key properties such as chemical structure, reactivity, bonding, and also photochemistry and photophysics.
ELECTRONIC STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Pierre Idlas, Guillaume Bastiat, Pascal Pigeon, Michael J. McGlinchey, Nolwenn Lautram, Anne Vessie, Gerard Jaouen, Catherine Passirani, Elise Lepeltier
Summary: By modifying the structure of ferrocifens, the drug loading in lipid nanocapsules can be improved, and the formation of a gel can be achieved. This has potential implications for the treatment of multidrug-resistant cancers and glioblastoma.
Article
Chemistry, Physical
Jun Su, Davide Luise, Ilaria Ciofini, Frederic Labat
Summary: We investigate the properties of different bulk MAPbX3 perovskite systems and heterointerface models between MAPI and TiO2, which are key components of perovskite solar cells. Using a combination of periodic and non-periodic calculations, we model the geometric, electronic, and optical properties of these systems and find that they have favorable features for solar devices. Our computational approach proves to be reliable and cost-effective for studying materials related to photovoltaic applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Lorenzo Briccolani-Bandini, Eric Bremond, Marco Pagliai, Gianni Cardini, Ilaria Ciofini, Carlo Adamo
Summary: In this study, the double proton transfer (PT) reaction in the complex molecule [2,2'-bipyridyl]-3-3'-diol was explored, revealing the coupling of proton movements with significant rearrangement of the electronic structure. The reaction could occur simultaneously (concerted) or sequentially (stepwise), with the characteristics of the stepwise PT depending on the chosen exchange-correlation functionals. The potential energy surface (PES) and free-energy surface (FES) were analyzed using density functional theory, showing variations in the stepwise mechanism and the presence of stable intermediates and transition states.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo, Donald G. Truhlar
Summary: Theoretical characterization of reactions of complex molecules requires accurate determination of the relative energies of intermediates and transition states. In this study, the DLPNO-CCSD(T) method was employed to provide benchmark values for Diels-Alder transition states leading to strained pentacyclic adducts. Various wave function and density functional methods were compared for their prediction of absolute and relative barrier heights. The results show that only a few density functionals can satisfactorily predict absolute barrier heights, while relative barrier heights are more accurate. The findings of this study can guide the selection of density functionals for future studies on crowded, strained transition states of large molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Pascal Pigeon, Feten Najlaoui, Michael James McGlinchey, Juan Sanz Garcia, Gerard Jaouen, Stephane Gibaud
Summary: This study aimed to determine the most suitable cyclodextrins (CDs) for solubilizing a patented succinimido-ferrociphenol compound (SuccFerr) with powerful anticancer activity but low water solubility. Phase solubility experiments and computational modeling were conducted on various CDs. The modeling and experiments suggest that supramolecular assemblies of SuccFerr with two CDs, particularly randomly methylated β-cyclodextrins (RAME-β-CDs), are predominant and superior. Additionally, the modeling reveals competing combinations of inserted moieties of SuccFerr and the contribution of ferrocene to high stabilization through atypical hydrogen bonding with CD hydroxyl groups.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Michele Turelli, Ilaria Ciofini, Qinfan Wang, Alistar Ottochian, Frederic Labat, Carlo Adamo
Summary: Organic luminophores with luminescence enhancement in solid state have great potential for the development of functional materials. However, the understanding of the molecular interactions responsible for the macroscopic response is limited. Theoretical frameworks that provide mechanistic explanations and quantitative predictions are important for the understanding of solid-state luminescence enhancement.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
