Article
Chemistry, Multidisciplinary
Weicheng Cao, Alexander Yakimov, Xudong Qian, Jiongzhao Li, Xiaogang Peng, Xueqian Kong, Christophe Coperet
Summary: A strategy based on detecting NMR signatures of 113Cd, 77Se, and 15N augmented with DFT modeling was developed to investigate the interaction between amine ligands and CdSe nanocrystals (NCs). The results showed that amine ligands not only directly bond to surface sites, but also interact through hydrogen bonding with absorbed water. This study provides molecular-level insight into the surface properties of amine-capped CdSe NCs and lays the foundation for designing colloidal NCs with tailored properties.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Istvan Timari, Peter Bagi, Gyorgy Keglevich, Katalin E. Kover
Summary: The original homonuclear decoupled experiments are suitable for compounds with low natural isotopic abundance of NMR-active heteronuclei, while molecules with highly abundant heteronuclei result in more complex spectra with overlapping signals, which may hinder the accurate assignment of resonances. New heteronuclear decoupled experiments, such as HD PSYCHE 1H and TOCSY, provide simplified spectra with significantly increased resolution and allow reliable assessment of individual resonances. These methods have been successfully applied to the structure elucidation of a challenging stereoisomeric mixture, and they have potential applications in medicinal chemistry and metabolomics for other important compounds containing 31P or 19F.
Article
Chemistry, Multidisciplinary
Shijia Yuan, Lisha Xia, Chenxi Wang, Fan Wu, Bingjie Zhang, Chen Pan, Zhiran Fan, Xiaoguang Lei, Raymond C. Stevens, Andrej Sali, Liping Sun, Wenqing Shui
Summary: In this study, the conformational ensemble of an activated GPCR-G protein complex is mapped at near-atomic resolution using cross-linking mass spectrometry (CLMS) and integrative structure modeling. The integrative structures reveal heterogeneous conformations for potential alternative active states of the GLP-1 receptor-Gs complex, showing marked differences from the cryo-EM structure. The functional significance of interface residue contacts observed only in the integrative structures is validated through alanine scanning mutagenesis coupled with pharmacological assays.
ACS CENTRAL SCIENCE
(2023)
Article
Materials Science, Ceramics
Eric Furet, Alicia Lecomte, David Le Coq, Fan Zeng, Laurent Cormier, Claire Roiland, Laurent Calvez
Summary: This paper investigates the structural characteristics of a new class of glasses in the Ga-Sb-Se system using neutron diffraction and Se-77 NMR, and validates the results with molecular dynamics simulations. The study reveals Ga and Se coordination numbers of 4 and 2 respectively in this unconventional glass system, with a variable coordination number of Sb ranging from 3 to 5.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Chemistry, Multidisciplinary
Zhuoran Wang, Laura A. Volker, Thomas C. Robinson, Nicolas Kaeffer, Georges Menzildjian, Ribal Jabbour, Amrit Venkatesh, David Gajan, Aaron J. Rossini, Christophe Coperet, Anne Lesage
Summary: This study introduces a new nuclear magnetic resonance (NMR) method combined with density functional theory (DFT) calculations, allowing the structure characterization of isolated silica-supported Pt-NHC sites. The research demonstrates the use of dynamic nuclear polarization (DNP) and fast magic angle spinning for sensitive 13C-195Pt correlation experiments, revealing two types of Pt sites. DFT calculations based on NMR data determine the 1J(13C-195Pt) values and 195Pt chemical shift tensor parameters for each site. The results are important for understanding catalyst activity and developing new catalysts.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Shumeng Ma, Shymaa Damfo, Jiaqi Lou, Nikos Pinotsis, Matthew W. Bowler, Shozeb Haider, Frank Kozielski
Summary: The regular reappearance of coronavirus outbreaks has caused significant consequences globally. The ongoing pandemic caused by SARS-CoV-2 has highlighted the need for safe and effective antiviral drugs. The study identified fragment hits against the N-terminal domain of SARS-CoV-2 nsp1 and determined ligand-binding sites, providing a starting point for the development of more potent nsp1-targeting inhibitors.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Computer Science, Interdisciplinary Applications
Qian Xiao, Hongquan Xu
Summary: In modern pharmaceutical studies, the order of drug addition can impact efficacy, requiring statistical models for accurate predictions. The MUK model is proposed for analyzing and predicting drug sequences, showing accuracy and robustness in experiments. The superiority of the method is demonstrated in real and simulated experiments.
COMPUTATIONAL STATISTICS & DATA ANALYSIS
(2021)
Article
Chemistry, Physical
Leah Ford, Alexander Spanos, Nicholas A. A. Brunelli
Summary: Sn-Beta is a complex catalyst with multiple types of active sites, and its activity can be calculated using site quantification experiments. This study connects site quantification experiments with spectroscopic measurements to explain the differences in catalytic activity between materials crystallized for different amounts of time. The activity difference between Sn-Beta-200-10d and Sn-Beta-200-40d can be attributed to the reduced fraction of high-activity sites. Combining site quantification experiments with NMR techniques allows for the establishment of a synthesis-structure-activity relationship that has the potential to improve the performance of Sn-Beta.
Article
Biochemistry & Molecular Biology
Caitlin M. Quinn, Shiping Xu, Guangjin Hou, Qingqing Chen, Deepak Sail, R. Andrew Byrd, Sharon Rozovsky
Summary: Sulfur-containing sites in proteins play crucial roles in protein structure and function. Selenium-77 can replace sulfur and be introduced into proteins without significant structural changes. However, there is currently no established method to accurately map the local environment around selenium sites. This study explores a method using correlations between selenium and carbon-13 to characterize the local environment of selenium sites in a model protein variant.
JOURNAL OF BIOMOLECULAR NMR
(2022)
Article
Chemistry, Physical
Benhan Fan, Wenna Zhang, Pan Gao, Guangjin Hou, Rongsheng Liu, Shutao Xu, Yingxu Wei, Zhongmin Liu
Summary: This study presents a new method to accurately quantify the acid sites at different positions of zeolite through a combination of NMR and DFT calculation, and characterize their intrinsic acid properties. The investigation reveals that the amount of BASs in the T3 site is proportional to the activity of carbonylation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Agronomy
Hadis Mostafanezhad, Eva Edin, Laura J. Grenville-Briggs, Asa Lankinen, Erland Liljeroth
Summary: This study validated boscalid resistance in a Swedish population of A. solani, both in the field and laboratory, and identified mutations associated with reduced sensitivity. It was found that the efficacy of boscalid against early blight significantly decreased over the years, suggesting that early blight management in southeast Sweden should no longer rely on boscalid.
EUROPEAN JOURNAL OF PLANT PATHOLOGY
(2022)
Article
Polymer Science
Haonan Liu, Xiaobin Liang, Ken Nakajima
Summary: This study evaluates a styrene-ethylene-butylene-styrene-type thermoplastic elastomer (TPE) using in situ atomic force microscopy (AFM). It is found that the TPE undergoes structural changes during relaxation, with an increase in the number of split hard polystyrene domains and a decrease in the modulus of the soft poly(ethylene-butylene) matrix. Finite element analysis explains that the material's stress and strain distribution homogenize with relaxation time.
JOURNAL OF POLYMER SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Eva Zahorska, Francesca Rosato, Kai Stober, Sakonwan Kuhaudomlarp, Joscha Meiers, Dirk Hauck, Dorina Reith, Emilie Gillon, Katharina Rox, Anne Imberty, Winfried Roemer, Alexander Titz
Summary: The researchers have successfully improved the solubility and stability of divalent galactosides and used them to inhibit the biological activity of Pseudomonas aeruginosa, which is important for the treatment of related infections.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Chemistry, Multidisciplinary
Macarena Martinez-Bailen, Javier Rojo, Javier Ramos-Soriano
Summary: Human lectins play important roles in various biological processes and have attracted the attention of researchers in the glycoscience field. Multivalent glycosystems have been used as valuable tools to study carbohydrate-lectin binding and for biomedical applications. This review summarizes the different scaffolds designed for multivalent presentation of sugars and their interactions with lectins, highlighting the progress in this active field. Overall, this paper provides relevant information on carbohydrate-lectin interactions and contributes to our understanding of this topic.
CHEMICAL SOCIETY REVIEWS
(2023)
Review
Biochemistry & Molecular Biology
Simona Notova, Anne Imberty
Summary: Lectins are glycan binding proteins that can decode the structure and function of complex glycans. They are used as biomarkers for monitoring glycosylation changes in diseases and have therapeutic applications. Manipulating lectin specificity and topology is crucial for improving their utility, and combining lectins with additional domains can provide novel functionalities. We discuss current strategies, particularly synthetic biology approaches, that enable the generation of lectins with enhanced specificity and novel applications in biotechnology or therapy.
CURRENT OPINION IN CHEMICAL BIOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Vanessa Porkolab, Martin Lepsik, Stefania Ordanini, Alexander St John, Aline Le Roy, Michel Thepaut, Emanuele Paci, Christine Ebel, Anna Bernardi, Franck Fieschi
Summary: DC-SIGN functions as the coreceptor for SARSCoV-2 virus, and a glycomimetic ligand called Polyman26 inhibits DC-SIGN-dependent trans-infection. By designing dendrimer constructs that can engage two binding sites of the tetrameric DC-SIGN simultaneously, the researchers were able to achieve nanomolar affinity. This study opens up possibilities for developing new virus attachment blockers for different C-type lectin receptors.
ACS CENTRAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Serge Perez, Olga Makshakova, Jesus Angulo, Emiliano Bedini, Antonella Bisio, Jose Luis de Paz, Elisa Fadda, Marco Guerrini, Michal Hricovini, Milos Hricovini, Frederique Lisacek, Pedro M. Nieto, Kevin Pagel, Giulia Pairardi, Ralf Richter, Sergey A. . Samsonov, Romain A. . Vives, Dragana Nikitovic, Sylvie Ricard Blum
Summary: Glycosaminoglycans (GAGs) are complex poly-saccharides with diverse structures that play various functions in the extracellular matrix, cell surface, and nucleus. The chemical groups attached to GAGs form glycocodes that are still not fully understood. The influence of the structure and functions of proteoglycan core proteins on sulfated GAGs and vice versa needs further investigation. The lack of bioinformatic tools for mining GAG data sets limits our understanding of their structures and functions.
Article
Chemistry, Multidisciplinary
Irene Herrera-Gonzalez, Manuel Gonzalez-Cuesta, Michel Thepaut, Eugenie Laigre, David Goyard, Javier Rojo, Jose M. Garcia Fernandez, Franck Fieschi, Olivier Renaudet, Pedro M. Nieto, Carmen Ortiz Mellet
Summary: The carbohydrate chemical mimicry of sp2-iminosugars enables the synthesis of high-mannose-type oligosaccharide analogs whose solution and lectin bound conformations match those of the natural partners. The ability to finely modulate the binding affinity and selectivity towards specific lectins by incorporating the OMJ sp2-iminosugar caps offers potential applications in various fields.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Serena Monaco, Jesus Angulo, Matthew Wallace
Summary: We developed a new tool called imaging STD NMR by combining saturation transfer difference NMR (STDNMR) with chemical shift imaging (CSI) and controlled concentration gradients of small molecule ligands. This method allows for the assessment of protein-ligand interactions, determination of dissociation constants (K(D)), and evaluation of binding specificity in a single NMR tube, saving time compared to traditional titration methods. Imaging STD NMR also allows for screening of non-specific binders, making it a potential tool to speed up and optimize the drug discovery process.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biochemistry & Molecular Biology
Boris Schnider, Yacine M'Rad, Jalaa el Ahmadie, Alexandre G. de Brevern, Anne Imberty, Frederique Lisacek
Summary: The UniLectin portal is a website that centralizes curated and predicted data on lectins and provides support for the study of lectomes. The latest update includes new modules and details our knowledge of the human lectome, featuring 215 unevenly characterized lectins, with a focus on structural information.
NUCLEIC ACIDS RESEARCH
(2023)
Article
Cell Biology
Jana Tomisch, Vincent Busse, Francesca Rosato, Olga N. Makshakova, Pavel Salavei, Anna-Sophia Kittel, Emilie Gillon, Levin Lataster, Anne Imberty, Ana Valeria Melendez, Winfried Roemer
Summary: The study demonstrates the selective targeting of Gb3-positive cancer cells using the StxB-scFv UCHT1 lectibody, which induces a killing effect of up to 80% on Gb3-overexpressing cancer cells in vitro. This highlights the potential of lectibodies and lectins in general for enhancing the efficacy of established cancer treatments through immunotherapeutic approaches.
Article
Biochemistry & Molecular Biology
Katherine F. Warfel, Eugenie Laigre, Sarah E. Sobol, Emilie Gillon, Annabelle Varrot, Olivier Renaudet, Jerome Dejeu, Michael C. Jewett, Anne Imberty
Summary: Researchers have developed a new method for efficient expression of multivalent, disulfide bond-rich, rhamnose-binding lectins. This method allows for rapid expression and characterization without purification. The workflow enables determination of lectin substrate specificity and binding affinity. This method facilitates high-throughput expression, screening, and characterization of new and engineered multivalent lectins for synthetic glycobiology applications.
Article
Art
Jose Luis Castro de Paz, Hector Paz Otero
Summary: Since the end of the last century, a new historiography based on film analysis has reevaluated Republican Spanish cinema and that of the first post-war decades. This trend provides a starting point to delve into the trajectories of two notable Hispanic cinema masters, Luis Garcia Berlanga and Fernando Fernan Gomez. The article analyzes their career paths from comic to grotesque, with a focus on the literary works of Carlos Arniches and Wenceslao Fernandez Florez, which contribute to a realistic portrayal of the struggles and backwardness of Spanish society.
FOTOCINEMA-REVISTA CIENTIFICA DE CINE Y FOTOGRAFIA
(2023)
Article
Multidisciplinary Sciences
Massilia Abbas, Meriem Maalej, Ferran Nieto-Fabregat, Michel Thepaut, Jean-Philippe Kleman, Isabel Ayala, Antonio Molinaro, Jean-Pierre Simorre, Roberta Marchetti, Franck Fieschi, Cedric Laguri
Summary: Lipopolysaccharides, a characteristic of gram-negative bacteria, play a crucial role in bacterial integrity. The immune system recognizes lipopolysaccharides through C-type lectin receptors. A study on macrophage galactose lectin reveals a unique structure that allows high-affinity binding to lipopolysaccharides on the bacterial surface.