Article
Biochemistry & Molecular Biology
Elena Shanina, Eike Siebs, Hengxi Zhang, Daniel Varon Silva, Ines Joachim, Alexander Titz, Christoph Rademacher
Summary: The study utilized PrOF NMR to successfully detect ligands binding to LecA, providing a valuable approach for the development of LecA inhibitors in future drug discovery campaigns.
Article
Environmental Sciences
M. Dara, M. G. Parisi, C. La Corte, G. Benenati, D. Parrinello, D. Piazzese, M. Cammarata
Summary: We report the mucus bacterial agglutination response of Sabella spallanzanii after exposure to inorganic arsenic (As). High concentrations of As inhibit pathogen recognition, but the response to As concentrations remains similar across seasons. This suggests that Sabella spallanzanii may adapt to high As concentrations and it is related to predation defense.
MARINE POLLUTION BULLETIN
(2022)
Article
Chemistry, Multidisciplinary
Zhenchuang Xu, Yanchuan Zhao
Summary: NMR technique is powerful but hindered by crowded spectra when analyzing complex real-world samples. This account summarizes the development of novel F-19-labeled probes for separation-free multicomponent analysis. Strategies for chiral discrimination, sensitivity enhancement, and automated analyte identification are discussed.
Article
Chemistry, Multidisciplinary
Jinfeng Zhang, Dandan Feng, Jianjun Cheng, Kurt Wuthrich
Summary: The binding affinity of G protein-coupled receptor (GPCR) ligands is usually measured by radio-ligand competition experiments. Alternatively, F-19 nuclear magnetic resonance spectroscopy (F-19-NMR) is used for screening small-molecule lead compounds in drug discovery. A fluorine-containing probe molecule, FPPA, was designed based on the structure of the A(2A) adenosine receptor (A(2A)AR) complex with V-2006. The F-19-NMR with FPPA is a robust approach for discovering ligands with new core structures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Henry W. Orton, Haocheng Qianzhu, Elwy H. Abdelkader, Edan I. Habel, Yi Jiun Tan, Rebecca L. Frkic, Colin J. Jackson, Thomas Huber, Gottfried Otting
Summary: In this study, it was demonstrated that fluorine atoms in noncanonical amino acids positioned in the hydrophobic core or on the surface of a protein can be linked by scalar through-space F-19-F-19 couplings, even if the F-19 spins are separated by more than the van der Waals distance. The use of fluorinated amino acids and F-19-F-19 interactions offer a straightforward way to probe the spatial proximity of selected sites in proteins, without requiring H-1 NMR resonance assignments.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Ya-Ting Chen, Bin Li, Xia-Yan Li, Jia-Liang Chen, Chao-Yu Cui, Kaifeng Hu, Xun-Cheng Su
Summary: A robust method using 1D F-19 NMR has been established to identify and quantify amino acids close to physiological conditions, showing great potential in metabolomics and biochemical analysis. Each F-19-derivatized amino acid has a characteristic chemical-shift profile that can be readily identified in mixtures or biofluids, such as fetal bovine serum and cell lysates.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Wenkai Zhu, Alex J. Guseman, Fatema Bhinderwala, Manman Lu, Xun-Cheng Su, Angela M. Gronenborn
Summary: In-cell NMR spectroscopy is a powerful tool for studying protein behavior in physiological environments. However, interactions with cellular components can often broaden resonances beyond detection in commonly used H-1-N-15 HSQC spectra of globular proteins. In contrast, F-19 spectra in mammalian cells readily show signals. By using stable, rigid Ln(III) chelate pendants, attached via non-reducible thioether bonds, F-19 paramagnetic relaxation enhancements provide an effective method for accurately assessing protein conformations in cellular milieu.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Deyun Wang, Yongchao Su, Kang Chen
Summary: Knowledge of molecular rotational dynamics is crucial for understanding solution NMR spectroscopy. The study finds that the observed NMR signals in micelles contradict the viscosity effects predicted by the SED equation. By measuring the spin relaxation rates of a drug dissolved in micelles, the study demonstrates fast rotational dynamics of the solute molecules inside micelles, highlighting the role of intermolecular interactions rather than solvent viscosity in governing molecular motion.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Jiandu Hu, Jihyun Kim, Christian Hilty
Summary: The transfer of nuclear spin hyperpolarization from water to ligand F-19 spins can be used to detect protein-ligand interaction without background noise. The calculated cross-relaxation rates indicate that these rates are sensitive to binding to medium- and large-sized proteins. The heteronuclear observation of hyperpolarization transfer from water can be applied in screening protein-ligand interactions in drug discovery and other applications.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Agronomy
Temitope Esther Olatunde Shonde, Moses Adeolu Adebayo, Ayomide Ajoke Bhadmus, Idris Ishola Adejumobi, Olaniyi A. Oyatomi, Benjamin Faloye, Michael T. Abberton
Summary: Constraints on the capability of winged bean to support food and nutrition security in sub-Saharan Africa include a lack of genetic improvement. Adequate information on the level of available genetic diversity in winged bean germplasm is needed for improvement programs. This study assessed the genetic diversity of 15 winged bean accessions, providing a basis for utilizing the existing diversity for improvement.
Article
Biochemistry & Molecular Biology
Kamalanathan Tamilarasan, Angusamy Annapoorani, Ramar Manikandan, Sundaram Janarthanan
Summary: The lectin from the hemolymph in the grub of banana pest, Odoiporus longicollis was purified, characterized biochemically and functionally. It exhibited hemagglutination activity, carbohydrate affinity, bacterial inhibition, as well as antibacterial and anti-proliferative activity against various bacteria and cell lines. The purified lectin consists of five distinct polypeptides with molecular weights ranging from 38 to 160 kDa.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Biochemistry & Molecular Biology
Yuta Uenoyama, Atsushi Matsuda, Kazune Ohashi, Koji Ueda, Misaki Yokoyama, Takuya Kyoutou, Kouji Kishi, Youichi Takahama, Masaaki Nagai, Takaaki Ohbayashi, Osamu Hotta, Hideki Matsuzaki
Summary: This study established an automated sandwich immunoassay system for detecting aberrant glycosylated IgA1 involved in IgAN. The lectin microarray showed that WFA specifically recognized agglutinated IgA1 in IgAN patients. The validation study demonstrated significant differences in serum WFA-reactive IgA1 between healthy controls and IgAN patients.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Environmental Sciences
Michael Fedorenko, Jessica Alesio, Anatoliy Fedorenko, Angela Slitt, Geoffrey D. Bothun
Summary: Understanding protein binding mechanisms of PFASs is crucial for predicting their distribution in the body. F-19 NMR spectroscopy revealed that hydrophobic tails of PFASs have greater affinity for proteins than headgroups. The binding mechanism is dominated by entropic hydrophobic interactions and solvent entropy plays a significant role.
Article
Chemistry, Multidisciplinary
Kathleen E. Prosser, Alysia J. Kohlbrand, Hyeonglim Seo, Mark Kalaj, Seth M. Cohen
Summary: This study demonstrates the screening of metal-binding pharmacophores against a zinc-dependent metalloenzyme using F-19 NMR, showing the potential of F-19 NMR-based techniques for ligand discovery in metalloenzymes.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Analytical
Zhenchuang Xu, Siyi Gu, Yipeng Li, Jian Wu, Yanchuan Zhao
Summary: In this study, a detection scheme based on 19F NMR spectroscopy and dynamic recognition is reported. It effectively simplifies the detection signal and mitigates the influence of the matrix on the detection. Automated analyte identification is achieved using a set of three 19F probes.
ANALYTICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Rajapiramuthu Srikalaivani, Amrita Singh, Mamannamana Vijayan, Avadhesha Surolia
BIOCHEMICAL JOURNAL
(2018)
Article
Biochemistry & Molecular Biology
Nidhi Rani, Samannaya Hazra, Amrita Singh, Avadhesha Surolia
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2019)
Article
Biochemistry & Molecular Biology
Nisha Grandhi Jayaprakash, Amrita Singh, Rahul Vivek, Shivender Yadav, Sanmoy Pathak, Jay Trivedi, Narayanaswamy Jayaraman, Dipankar Nandi, Debashis Mitra, Avadhesha Surolia
JOURNAL OF BIOLOGICAL CHEMISTRY
(2020)
Article
Biochemistry & Molecular Biology
Amrita Singh, Nagendar Goud Badepally, Avadhesha Surolia
Summary: This study highlights the critical role of the Cys-210 residue in maintaining the conformation and rigidity of the 3-hydroxyisobutyrate dehydrogenase enzyme from Mycobacterium tuberculosis, essential for its dehydrogenase activity.
Correction
Biochemistry & Molecular Biology
Nisha Grandhi Jayaprakash, Amrita Singh, Rahul Vivek, Shivender Yadav, Sanmoy Pathak, Jay Trivedi, Narayanaswamy Jayaraman, Dipankar Nandi, Debashis Mitra, Avadhesha Surolia
JOURNAL OF BIOLOGICAL CHEMISTRY
(2021)
Article
Microbiology
Shilpika Pandey, Amrita Singh, Guangli Yang, Felipe B. d'Andrea, Xiuju Jiang, Travis E. Hartman, John W. Mosior, Ronnie Bourland, Ben Gold, Julia Roberts, Annie Geiger, Su Tang, Kyu Rhee, Ouathek Ouerfelli, James C. Sacchettini, Carl F. Nathan, Kristin Burns-Huang
Summary: Phosphopantetheinyl hydrolase PptH in Mycobacterium tuberculosis is an essential enzyme involved in the removal of 4'-phosphopantetheine from carrier proteins, demonstrating broad substrate specificity. While not required for coenzyme A salvage or virulence in a mouse model of TB, the enzyme may play a critical role in aspects of M. tuberculosis life cycle that are not well understood.
MICROBIOLOGY SPECTRUM
(2021)
Article
Chemistry, Medicinal
Samantha Ottavi, Sarah M. Scarry, John Mosior, Yan Ling, Julia Roberts, Amrita Singh, David Zhang, Laurent Goullieux, Christine Roubert, Eric Bacque, H. Rachel Lagiakos, Jeremie Vendome, Francesca Moraca, Kelin Li, Andrew J. Perkowski, Remya Ramesh, Matthew M. Bowler, William Tracy, Victoria A. Feher, James C. Sacchettini, Ben S. Gold, Carl F. Nathan, Jeffrey Aube
Summary: Phosphopantetheinyl transferase is a newly validated target for tuberculosis treatment. The structure-activity relationships of an inhibitor, AU 8918, were explored, showing that potency enhancements are obtained in analogues containing a para-substituted aromatic ring. However, some analogues have diminished inhibition of ion channels, reducing cardiotoxicity.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Immunology
Saurabh Yadav, Amrita Singh, Ravi Kant, Avadhesha Surolia
Summary: Previously, pain was believed to be associated with inflammation, but recent studies found that pain mechanisms during bacterial infections can be independent of inflammation. We conducted experiments injecting lysozyme into mice foot paw and observed no inflammation but induced pain. This pain was dependent on TLR4 activation by lysozyme and resulted in a selective activation of the TRIF pathway, leading to a weak inflammatory response and enhanced glutamate response in neurons, ultimately causing pain sensation.
FRONTIERS IN IMMUNOLOGY
(2023)
Article
Chemistry, Medicinal
Samantha Ottavi, Kelin Li, Jackson G. G. Cacioppo, Andrew J. J. Perkowski, Remya Ramesh, Ben S. S. Gold, Yan Ling, Julia Roberts, Amrita Singh, David Zhang, John Mosior, Laurent Goullieux, Christine Roubert, Eric Bacque, James C. C. Sacchettini, Carl F. F. Nathan, Jeffrey Aube
Summary: 4'-Phosphopantetheinyl transferase (PptT) is an essential enzyme for the survival and virulence of Mycobacterium tuberculosis (Mtb), making it an attractive target for tuberculosis therapeutics. This study reports two modeling-informed approaches for the isosteric replacement of the amidinourea moiety in the previously reported PptT inhibitor AU 8918. While a designed 3,5-diamino imidazole unexpectedly adopted an inactive tautomeric form, replacement of the amidinourea moiety resulted in a series of active PptT inhibitors containing 2,6-diaminopyridine scaffolds.
ACS MEDICINAL CHEMISTRY LETTERS
(2023)
