Article
Chemistry, Multidisciplinary
Jingjing Liu, Jingjing Jia, Huiying Wen, Siqi Li, Yingjie Wu, Qi Wang, Ziwang Kan, Yan Li, Xia Wu, Jingxiang Zhao, Song Liu, Bin Li
Summary: Inspired by hemoglobin's bio-oxygen oxidation/reduction processes, researchers have explored iron-based transition metal-like enzyme catalysts for the oxygen reduction reaction (ORR). A chlorine-coordinated monatomic iron material (FeN4Cl-SAzyme) was synthesized as a catalyst for ORR through high temperature pyrolysis. The FeN4Cl-SAzyme showed a higher half-wave potential (E-1/2) of 0.885 V compared to Pt/C and other FeN4X-SAzyme (X = F, Br, I) catalysts. Density functional theory (DFT) calculations were used to understand the superior performance of FeN4Cl-SAzyme. This work presents a promising approach for high-performance single atom electrocatalysts.
CHEMICAL COMMUNICATIONS
(2023)
Article
Energy & Fuels
Lelia Cosimbescu, Kristen B. Campbell, Jotheeswari Kothandaraman, Deepika Malhotra, Marie S. Swita
Summary: This study demonstrates the formation of symmetrical and unsymmetrical allylic ethers using molybdenum catalysts for the first time. By optimizing reaction conditions, it was possible to maximize the conversion of prenol and generate the main products.
Article
Engineering, Environmental
Mingna Zheng, Yanwei Li, Weiliang Dong, Qingzhu Zhang, Wenxing Wang
Summary: Biotechnology is a promising solution for addressing the global plastic pollution crisis. Understanding the core enzyme mechanisms in the biotransformation process is crucial for enzyme engineering and industrial-scale applications. This study investigated the enantioselectivity of PET hydrolases and identified key structural features that significantly modulate this selectivity. The findings provide important insights for the rational design of enzymes for the recycling of PET plastic waste.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Ryo Tachibana, Kailin Zhang, Zhi Zou, Simon Burgener, Thomas R. Ward
Summary: A machine learning-based search algorithm is reported that optimizes the efficiency and selectivity of enzyme reactions while reducing experimental costs. It proposes a Bayesian optimization algorithm (BOA) to optimize the continuous parameters of enzyme-catalyzed reactions with the aim of maximizing performance. The BOA outperforms existing methods and enables simultaneous optimization of both enzyme activity and selectivity.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Shinzi Kato, Masahiro Kimura, Yukio Komatsu, Kenji Miyagawa, Masaru Ishida, Masahiro Ebihara, Osamu Niyomura, Waro Nakanishi, Satoko Hayashi
Summary: A series of acylsulfenyl iodides (RCOSI) were synthesized and characterized. These compounds showed square planar structure and exhibited close contact within the molecule. They reacted readily with alkenes and alkynes to give addition products in good yields. Furthermore, a new synthesis of acylated sulfines, sulfenamides, and sulfenochalcogenides was also described.
Article
Chemistry, Physical
Richiro Ushimaru, Ikuro Abe
Summary: This review summarizes recent discoveries that have significantly expanded our understanding of unusual nonheme iron enzyme catalysis in natural product biosynthesis.
Article
Chemistry, Medicinal
Aurelio Antelo-Collado, Ramon Carrasco-Velar, Nicolas Garcia-Pedrajas, Gonzalo Cerruela-Garcia
Summary: During drug development, toxicity tests and adverse effect studies are crucial for ensuring patient safety and research success. The imbalance in data distribution between active and inactive samples, known as the class-imbalance problem, can negatively impact the performance of learned models. This paper proposes a feature selection method to address this issue, utilizing ensemble techniques and demonstrating improved classification performance compared to standard methods.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Analytical
Myrto G. G. Bellou, Elena Gkantzou, Anastasia Skonta, Dimitrios Moschovas, Konstantinos Spyrou, Apostolos Avgeropoulos, Dimitrios Gournis, Haralambos Stamatis
Summary: This study developed immobilized enzyme microreactors using 3D printing technology for biocatalytic processes in DES-based media. The study found that DESs had negligible effects on enzyme activity and stability, and the system proved stable and reusable in the presence of DESs. The microreactor system showed enhanced substrate accessibility and high productivity compared to batch reaction systems.
Article
Chemistry, Organic
Maxime De Abreu, Yue Tang, Etienne Brachet, Mohamed Selkti, Veronique Michelet, Philippe Belmont
Summary: An efficient silver-catalyzed tandem reaction has been developed for the formation of 1,2-dihydroisoquinoline derivatives, providing a straightforward method to access highly functionalized multiheterocyclic scaffolds. This methodology offers a promising route for the synthesis and development of biologically relevant new heterocyclic pharmacophores, and allows for modifications at various sites of this pharmacophore.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2021)
Article
Chemistry, Physical
Yun Li, Kun Song, Jian Zhang, Shaoyong Lu
Summary: With the advancement of science and technology, researchers are focusing on engineering enzymes with increased efficiency and activity. In this study, a dataset for hydrolase mutations was curated and a classification model using the random forest algorithm was constructed to predict the effects of residue mutations on catalytic efficiency. The method showed impressive performance on a blind test set, demonstrating the instructive effect of computational mutagenesis on enzyme modification.
Review
Biochemistry & Molecular Biology
Kyu Y. Rhee, Robert S. Jansen, Christoph Grundner
Summary: Current tools for annotating protein function cannot keep up with the fast pace of DNA sequencing and the exponentially increasing number of proteins with unknown functions. The lack of high-throughput methods for experimentally determining biochemical activity is a major reason for this mismatch. Activity-based methods offer new opportunities for unbiased and comprehensive annotation of protein function.
TRENDS IN BIOCHEMICAL SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Raju Chambenahalli, R. M. Bhargav, Karl N. McCabe, Alex P. Andrews, Florian Ritter, Jun Okuda, Laurent Maron, Ajay Venugopal
Summary: Recent research has highlighted zinc compounds as catalysts for carbon dioxide reduction, including hydrosilylation and hydroboration. Factors influencing the extent of carbon dioxide reduction include electrophilicity at the zinc center and the denticity of ancillary ligands. Additionally, the addition of Lewis acids can markedly impact carbon dioxide reduction.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Matthew N. Podgorski, Tom Coleman, Luke R. Churchman, John B. Bruning, James J. De Voss, Stephen G. Bell
Summary: The study reveals that different oxidants play different roles in the hydroxylation reaction catalyzed by CYP enzymes. Experimental results with mutants suggest that the Fe(III)-H2O2 complex may be the oxidant involved in mediating sulfoxidation reactions.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Multidisciplinary Sciences
Tobias Vornholt, Fadri Christoffel, Michela M. Pellizzoni, Sven Panke, Thomas R. Ward, Markus Jeschek
Summary: Artificial metalloenzymes (ArMs) could play a crucial role in transitioning toward a sustainable economy, but methods for rapidly discovering active ArM variants are needed. A reaction-independent, automation-compatible platform based on biotin-streptavidin technology was introduced to engineer ArMs in Escherichia coli, resulting in up to 15-fold activity enhancements. Smart screening strategies and machine learning models were proposed to accurately predict ArM activity, which has significant implications for future ArM development.
Article
Physics, Applied
Kirk H. Bevan, Yee Wei Foong, Javad Shirani, Shuaishuai Yuan, Sinan Abi Farraj
Summary: This work explores the understanding of electrochemical tunneling reactions within the single-particle picture, based on the Gerischer-Hopfield description of electron transfer at solid-liquid interfaces. It discusses both single and multiple electron tunneling reactions, as well as related voltammetric concepts and trends. The impact of nuclear quantization on the Gerischer-Hopfield description and its representation of two probe electrochemical phenomena at low temperatures is addressed.
JOURNAL OF APPLIED PHYSICS
(2021)