Review
Environmental Sciences
Michael McLarnon, Stephen H. Boyce, Neil Fisher, Neil Heron
Summary: This study reviews the research on sports-related concussion (SRC) in downhill mountain biking (DHI) and develops a specific SRC protocol for DHI. The results show that the incidence of concussion in DHI is between 5-23%, but no study outlines a trackside assessment or return to play protocol for riders with SRC. Therefore, the researchers developed a specific SRC assessment for DHI.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH
(2022)
Review
Biotechnology & Applied Microbiology
Caiyun Li, Khorshed Alam, Yiming Zhao, Jinfang Hao, Qing Yang, Youming Zhang, Ruijuan Li, Aiying Li
Summary: Antimicrobial resistance is a serious global issue, and the discovery of new natural products to combat multidrug-resistant pathogens is in high demand. Lanthipeptides, with their diverse chemical structures and mechanisms of action, are a valuable source of drug candidates that can be discovered through genome mining and biosynthetic engineering. This review covers recent advances in the discovery and development of microbial-derived lanthipeptides.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
(2021)
Article
Chemistry, Physical
Fei Cao, Wen-Tao Tao, Qian Yu, Chu-Xuan Xu, Jin-Tao Cheng, Ruo-Xi Liu, Qing-Wei Zhao, Xin-Hang Jiang, Yu Liu, Yong-Quan Li, Zha-Jun Zhan, Ting Shi, Xu-Ming Mao
Summary: This study identified two new semi-pinacolases from the epoxide hydrolase family, expanding the biocatalyst family for semipinacol rearrangement. Through comprehensive mutations and chemical calculations, critical residues were identified for the catalytic mechanisms of selective epoxide collapse and subsequent SPR.
Article
Chemistry, Medicinal
Shiyang Zhou, Huiying Zou, Gangliang Huang, Guangying Chen
Summary: Antioxidants are substances that can effectively inhibit the oxidation reaction of free radicals, and there are many chemical components with antioxidant activity in natural products. Sesamol is a natural product with antioxidant activity, and it is often used as an antioxidant in food, medicine and other fields. Sesamol derivatives synthesized in this study have shown good antioxidant activity, with compound 4d exhibiting the best antioxidant activity. Further studies on the use of sesamol derivatives as antioxidants in various fields are needed.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Biotechnology & Applied Microbiology
Benedikt Engels, Uwe Heinig, Christopher McElroy, Reinhard Meusinger, Torsten Grothe, Marc Stadler, Stefan Jennewein
Summary: Melleolides and armillyl orsellinates are aryl esters synthesized exclusively by parasitic fungi of the genus Armillaria, showing potent antimicrobial and cytotoxic activities. The identification of protoilludene-8 alpha-hydroxylase as the key enzyme in the armillyl orsellinate pathway provides insight into their biosynthesis and potential for production through metabolic engineering.
APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
(2021)
Article
Multidisciplinary Sciences
Samar M. Abdelrahman, Nastassia Patin, Amro Hanora, Akram Aboseidah, Shimaa Desoky, Salha G. Desoky, Frank J. Stewart, Nicole B. Lopanik
Summary: Bacteria associated with marine nudibranchs show potential as a rich source of bioactive compounds and natural product biosynthetic genes. Some of these bacteria exhibit antimicrobial and antitumor activities, and they contain gene clusters for natural product biosynthesis.
Article
Surgery
Dominic Henn, Artem A. Trotsyuk, Janos A. Barrera, Dharshan Sivaraj, Kellen Chen, Smiti Mittal, Alana M. Mermin-Bunnell, Arhana Chattopadhyay, Madelyn R. Larson, Brian M. Kinney, James Nachbar, Sarvam P. TerKonda, Sashank Reddy, Lynn Jeffers, Justin M. Sacks, Geoffrey C. Gurtner
Summary: Although robotic surgery has been widely adopted in other surgical disciplines, it has been less utilized in plastic surgery. Recent advances in robotics and AI are gaining momentum and have significant potential to improve patient care in plastic surgery.
PLASTIC AND RECONSTRUCTIVE SURGERY
(2023)
Review
Biotechnology & Applied Microbiology
Amir Y. Alwali, Elizabeth Parkinson
Summary: Actinobacteria are a significant group of bacteria that produce important bioactive compounds. Environmental factors and small molecule elicitors can induce the production of secondary metabolites from actinobacteria, especially those that are typically undetectable.
JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Takahiro Mori, Xin Sun, Stanislav Kadlcik, Jiri Janata, Ikuro Abe
Summary: LmbT is a glycosyltransferase enzyme that incorporates the rare amino acid L-ergothioneine (EGT) into secondary metabolites. Our analysis shows that LmbT has promiscuous substrate specificity and exhibits conformational changes upon substrate binding. The interaction between EGT and LmbT is mediated by specific salt-bridge and cation-pi interactions. This study provides structural insights into the S-glycosylation reaction catalyzed by LmbT with EGT.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Biochemistry & Molecular Biology
Tohru Dairi
Summary: The common metabolic pathways in Escherichia coli and Saccharomyces cerevisiae were believed to be universal among microorganisms, until the discovery of alternative biosynthetic pathways through genome mining. This review focuses on the investigation of biosynthetic pathways for menaquinone and peptidoglycan in microorganisms lacking ortholog genes, as well as the study of biosynthetic enzymes for secondary metabolites in actinomycetes and fungi.
BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Robiert Sepulveda-Torres, Alba Bonet-Jover, Estela Saquete
Summary: This paper addresses the automatic detection of contradictions in Spanish news domain by creating the ES-Contradiction dataset with fine-grained annotation. The system achieves high accuracy in detecting contradictions using a pretrained model, but struggles when dealing with more general datasets due to the complexity of contradictions requiring external knowledge for proper detection.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Multidisciplinary
Kuga Arima, Satoko Akiyama, Kazuo Shin-ya, Kenichi Matsuda, Toshiyuki Wakimoto
Summary: Heterocycles with N-N bonds are important components of synthetic drugs and natural products, but their biosynthetic logic is poorly understood. Through gene knockouts and biochemical experiments, we have revealed the major steps in actinopyridazinone biosynthesis, including the unprecedented mechanism involving carrier protein-mediated dihydropyridazinone formation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Biochemistry & Molecular Biology
Sofie Dekimpe, Joleen Masschelein
Summary: Nonribosomal peptide synthetases are molecular machines that produce structurally complex peptide natural products with applications in medicine and agriculture. The condensation domains in these synthetases play a central role in catalyzing amide bond formation and have been shown to have diverse functions beyond conventional peptide bond formation.
NATURAL PRODUCT REPORTS
(2021)
Review
Biochemistry & Molecular Biology
Yutong Li, Linlin Zhang, Wang Wang, Yang Liu, Dejuan Sun, Hua Li, Lixia Chen
Summary: Cage-like compounds found in natural products have diverse structures and significant biological activities, playing an important role in drug discovery. The development and utilization of these compounds have become a research hotspot in the fields of chemistry and biology.
BIOORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Anran Li, Bethany K. Okada, Paul C. Rosen, Mohammad R. Seyedsayamdost
Summary: Natural products are important sources of therapeutic agents and chemical tools. This study identified beta-lactams, fluoroquinolones, antifungals, and unexpected drugs as potent inducers of biosynthetic genes in Burkholderia thailandensis, shedding light on the regulatory mechanisms of these genes. The work uncovers a diverse array of elicitors and previously unknown regulatory inputs for secondary metabolism in B. thailandensis.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Multidisciplinary
Atanu Modak, Juan Alegre-Requena, Louis de Lescure, Kathryn J. Rynders, Robert S. Paton, Nicholas J. Race
Summary: The ability to manipulate C-C bonds for selective chemical transformations is a challenging and growing area of research. The study reported a formal insertion of diazo compounds into unactivated C-C bonds of benzyl bromide derivatives catalyzed by a simple Lewis acid, resulting in products containing benzylic quaternary centers and alkyl bromides amenable to further derivatization. Computational analysis provided insight into the reaction mechanism, particularly the key selectivity-determining step.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Applied
Heidi Klem, Martin McCullagh, Robert S. Paton
Summary: Understanding enzymatic mechanisms is crucial for biologics development and enzyme design; Quantum mechanical potentials aid in studying complex enzymatic mechanisms; Dynamic interconversion of enzyme conformations poses challenges for computational models; Structural clustering bridges molecular dynamics and catalysis models effectively.
TOPICS IN CATALYSIS
(2022)
Article
Chemistry, Multidisciplinary
Chaosheng Luo, Juan V. Alegre-Requena, Stephen J. Sujansky, Spencer P. Pajk, Liliana C. Gallegos, Robert S. Paton, Jeffrey S. Bandar
Summary: This study investigates the mechanism of nucleophilic addition of alcohols to simple alkenes, revealing the influence of alcohol stoichiometry on reaction rate and proposing a new solution. The improved method does not require excess alcohol, expands the substrate scope, and utilizes more practical catalyst systems.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Jimmy Wang, Matthew A. Horwitz, Alexander B. Durr, Francesco Ibba, Gabriele Pupo, Yuan Gao, Paolo Ricci, Kirsten E. Christensen, Tejas P. Pathak, Timothy D. W. Claridge, Guy C. Lloyd-Jones, Robert S. Paton, Veronique Gouverneur
Summary: Asymmetric catalytic azidation using inexpensive sodium azide has been studied using hydrogen bonding phase-transfer catalysis (HB-PTC). The structure of novel hydrogen bonded azide complexes were analyzed computationally, in the solid state by X-ray diffraction, and in solution phase by NMR spectroscopy. This study demonstrates that HB-PTC can be used as an activation mode for inorganic salts other than metal alkali fluorides, showing potential for applications in asymmetric synthesis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Jeroen B. I. Sap, Claudio F. Meyer, Joseph Ford, Natan J. W. Straathof, Alexander B. Durr, Mariah J. Lelos, Stephen J. Paisey, Tim A. Mollner, Sandrine M. Hell, Andres A. Trabanco, Christophe Genicot, Christopher W. Am Ende, Robert S. Paton, Matthew Tredwell, Veronique Gouverneur
Summary: This study introduces a novel [F-18] difluorocarbene reagent, which resolves the issue of high molar activity in F-18 difluoromethylated molecules by incorporating carbene chemistry, showcasing its versatility and ease of access.
Article
Chemistry, Multidisciplinary
Roman Belle, Jos J. A. G. Kamps, Jordi Poater, Kiran Kumar, Bas J. G. E. Pieters, Eidarus Salah, Timothy D. W. Claridge, Robert S. Paton, F. Matthias Bickelhaupt, Akane Kawamura, Christopher J. Schofield, Jasmin Mecinovic
Summary: The substitution of nitrogen with phosphorus substantially affects the interactions between N-epsilon-methyllysine binding proteins and demethylases.
COMMUNICATIONS CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ranjana Bisht, Mihai V. Popescu, Zhen He, Ameer M. Ibrahim, Giacomo E. M. Crisenza, Robert S. Paton, David J. Procter
Summary: Activated benzothiophenes undergo C-H/C-H-type coupling with phenols to give C4 arylation products without a directing group or a metal catalyst. Quantum chemical calculations propose a stepwise mechanism involving aryloxysulfur species cleavage and addition of phenoxonium cation to C4 position. The metal-free arylation process demonstrates varied selective manipulation of benzothiophene products.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Matthew A. Horwitz, Alexander B. Durr, Konstantinos Afratis, Zijun Chen, Julia Soika, Kirsten E. Christensen, Makoto Fushimi, Robert S. Paton, Veronique Gouverneur
Summary: The controlled programming of regiochemical outcomes in nucleophilic fluorination reactions with alkali metal fluoride is achieved through two synergistic approaches exploiting hydrogen bonding catalysis. The charge density of fluoride is modulated with a hydrogen-bond donor urea catalyst to influence the kinetic regioselectivity in the fluorination of dissymmetric aziridinium salts. Additionally, a urea-catalyzed formal dyotropic rearrangement is reported, allowing access to enantioenriched fluoroamine regioisomers and providing new opportunities in regiodivergent asymmetric (bis)urea-based organocatalysis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Owen Smith, Mihai V. Popescu, Madeleine J. Hindson, Robert S. Paton, Jonathan W. Burton, Martin D. Smith
Summary: This paper reports the design, synthesis and characterization of a helically chiral triaryloxonium ion that functions as a determinant of configuration. It is the only example of a chiral non-racemic and configurationally stable molecule in which the oxygen atom is the sole stereogenic centre.
Article
Chemistry, Physical
Peng Zhang, Chang-Qiu Guo, Wang Yao, Chuan-Jun Lu, Yingzi Li, Robert S. S. Paton, Ren-Rong Liu
Summary: A palladium-catalyzed amination method was developed to construct structurally diverse N-C atropisomers, and the reaction mechanism was explained using density functional theory calculations. This method has a broad substrate scope, high stereoselectivity, a simple catalytic system, good functional group tolerance, and dynamic kinetic resolution.
Article
Chemistry, Multidisciplinary
Juan V. Alegre-Requena, Sowndarya S. Shree, Raul Perez-Soto, Turki M. Alturaifi, Robert S. Paton
Summary: AQME is a free and open-source Python package for automated workflows in cheminformatics and quantum chemistry. It integrates tasks across multiple computational chemistry packages and data formats, preserving computational protocols, data, and metadata for access and reuse. AQME has a modular structure and can be used by researchers familiar with Python.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Jeong-Yu Son, Santeri Aikonen, Nathan Morgan, Alexander S. Harmata, Jesse J. Sabatini, Rosario C. Sausa, Edward F. C. Byrd, Daniel H. Ess, Robert S. Paton, Corey R. J. Stephenson
Summary: Cuneane, a strained hydrocarbon, can be accessed via metal-catalyzed isomerization of cubane. It has a polyhedral structure with six faces of different shapes. The rigidity and unique properties make it a potential scaffold for the synthesis of small molecules and materials. However, previous synthetic efforts have been limited to monosubstituted or redundantly substituted cuneanes, and more complex substitution patterns are needed for the study of this ring system in various applications.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Calum Patel, Emy Andre-Joyaux, Jamie A. Leitch, Xabier Martinez de Irujo-Labalde, Francesco Ibba, Job Struijs, Mathias A. Ellwanger, Robert Paton, Duncan L. Browne, Gabriele Pupo, Simon Aldridge, Michael A. Hayward, Veronique Gouverneur
Summary: This article introduces a method of reacting acid-grade fluorspar with dipotassium hydrogen phosphate under mechanochemical conditions, resulting in a solid product suitable for forming sulfur-fluorine and carbon-fluorine bonds.
Article
Chemistry, Multidisciplinary
S. V. Shree Sowndarya, Yeonjoon Kim, Seonah Kim, Peter C. St. John, Robert S. Paton
Summary: This study advances the accuracy and applicability of machine learning in predicting bond dissociation energy by expanding and updating the model. The new model includes more elements and bond types, and successfully improves predictive accuracy by introducing more training data, which is of great significance for the application of molecules in medicine and the environment.
Article
Computer Science, Artificial Intelligence
Shree S. Sowndarya, Jeffrey N. Law, Charles E. Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert S. Paton, Peter C. St John
Summary: Advances in goal-directed molecular optimization provide hope for finding feasible candidates for challenging molecular design applications. In this study, a new open-source molecular optimization framework based on AlphaZero coupled with machine learning and quantum chemistry simulations was developed to find stable radical compounds that satisfy redox and stability requirements.
NATURE MACHINE INTELLIGENCE
(2022)
