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Rapid discovery of two unprecedented meroterpenoids from Daphne altaica *** molecular networking integrated with MolNetEnhancer and Network Annotation Propagation

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Chinese Chemical Letters 2024年第8期35卷 294-298页

作者： Wei-Yu Zhou Zi-Han Xi Ning-Ning Du Li Ye Ming-Hao Jiang Jin-Le Hao Bin Lin Guo-Dong Yao Xiao-Xiao Huang Shao-Jiang Song Key Laboratory of Computational Chemistry-Based Natural Antitumor Drug Research&Development Liaoning ProvinceEngineering Research Center of Natural Medicine Active Molecule Research&DevelopmentLiaoning ProvinceKey Laboratory of Natural Bioactive Compounds Discovery&ModificationShenyangSchool of Traditional Chinese Materia Medic1Shenyang Pharmaceutical UniversityShenyang 110016China Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education Shenyang Pharmaceutical UniversityShenyang 110016China Wuya College of Innovation Shenyang Pharmaceutical UniversityShenyang 110016China

Under the guidance of the approach which integrates molecular networking,MolNetEnhancer and Net-work Annotation Propagation(NAP),daphnaltaicanoids A and B(1 and 2)with unprecedented 9-oxa-tetracyclo[6.6.1.0^(2,6).0^(8,13)]pentadecane and tetracyclo[5.3.0.1^(2,5).2^(4,11)]tridecane central frameworks were iso-lated from Daphne altaica Pall.,representing two types of unparalleled meroterpenoid *** struc-tures were elucidated by extensive spectroscopic analysis,nuclear magnetic resonance(NMR)calcula-tions,DP4+analysis and electronic circular dichroism(ECD)*** plausible biosynthetic path-ways for 1 and 2 were ***,2 exerted potent neuroprotective activities which were su-perior to trolox at 12.5 and 25μmol/***,1 and 2 exhibited more noticeable acetylcholinesterase inhibitory activities than *** docking simulations were performed to explore the inter-molecular interaction of compounds 1 and 2 with *** bioactivity evaluation results highlight the prospects of 1 and 2 as a novel category of neurological agents.

关键词： Daphne altaica Pall. Molecular networking MolNetEnhancer NAP Unprecedented meroterpenoid frameworks Neuroprotective activities Acetylcholinesterase inhibitors

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Novel Uracilphenyl Sulfonamide-Based Inhibitors of Protoporphyrinogen Oxidase: design, Synthesis, and Herbicidal Activity

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SSRN 2024年

作者： Ye, Jialin Pei, Hongyan Liu, Dongdong Wang, Feng Yu, Yukui Zhang, Jing Zhang, Lixin Institute of Functional Molecules Shenyang University of Chemical Technology Liaoning Province Key Laboratory of Green Functional Molecular Design and Development Shenyang Key Laboratory of Targeted Pesticides Shenyang110142 China School of Materials Science and Engineering Shenyang University of Technology Shenyang110870 China Metisa Biotechnology Co. Ltd. Nanning530000 China School of Chemical Engineering University of Science and Technology Liaoning Liaoning Anshan114051 China

Herein, we aimed to develop effective herbicidal compounds by synthesizing 26 novel uracil derivatives containing sulfonamide groups based on the active group splicing principle, with saflufenacil as the reference compound. The structures of the final products were confirmed through 1H NMR, 13C NMR, and HRMS analyses. According to the results, 21 and 19 compounds exhibited outstanding (80%-100%) and 60-100% control efficacies against broadleaf weeds (Zinnia elegans and Abutilon theophrasti) at concentrations of 150 g/hm2 and 37.5 g/hm2, respectively. Notably, compound 2a demonstrated 100% control efficacy against Zinnia elegans even at the lowest tested concentration of 9.375 g/hm². On the other hand, the examined compounds exhibited minimal efficacy against other grass weeds, such as Setaria glauca and Echinochloa crusgalli. Furthermore, molecular docking analysis revealed that compound 2a formed hydrogen bonds with Protoporphyrinogen Oxidase (PPO). These findings offer valuable insights and guidance for developing more effective herbicides, paving the way for future advances in weed control tactics. © 2024, The Authors. All rights reserved.

关键词： Hydrogen bonds

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Optimization of scleroglucan production by Sclerotium rolfsii by lowering pH during fermentation via oxalate metabolic pathway manipulation using CRISPR/Cas9

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Fungal Biology and Biotechnology 2021年第1期8卷 1页

作者： Bai, Tianlong Wang, Teng Li, Yan Gao, Na L. Zhang, Lixin Chen, Wei-Hua Yin, Xiushan Applied Biology Laboratory Shenyang University of Chemical Technology Shenyang 110142 China Key Laboratory of Molecular Biophysics of the Ministry of Education Hubei Key Laboratory of Bioinformatics and Molecular Imaging Department of Bioinformatics and Systems Biology College of Life Science and Technology Huazhong University of Science and Technology Wuhan 430074 China Liaoning Province Key Laboratory of Green Functional Molecule Design and Development Shenyang University of Chemical Technology Shenyang 110142 China College of Life Science HeNan Normal University Xinxiang 453007 Henan China

Background: Sclerotium rolfsii is a potent producer of many secondary metabolites, one of which like scleroglucan is an exopolysaccharide (EPS) appreciated as a multipurpose compound applicable in many industrial fields. Results: Aspartate transaminase (AAT1) catalyzes the interconversion of aspartate and α-ketoglutarate to glutamate and oxaloacetate. We selected AAT1 in the oxalate metabolic pathway as a target of CRISPR/Cas9. Disruption of AAT1 leads to the accumulation of oxalate, rather than its conversion to α-ketoglutarate (AKG). Therefore, AAT1-mutant serves to lower the pH (pH 3–4) so as to increase the production of the pH-sensitive metabolite scleroglucan to 21.03 g L⁻¹ with a productivity of up to 0.25 g L⁻¹·h⁻¹. Conclusions: We established a platform for gene editing that could rapidly generate and select mutants to provide a new beneficial strain of S. rolfsii as a scleroglucan hyper-producer, which is expected to reduce the cost of controlling the optimum pH condition in the fermentation industry. © 2021, The Author(s).

关键词： AAT1 CRISPR/Cas9 Oxalate Scleroglucan Sclerotium rolfsii

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Sulfated Modification, Structural Features, and Anti-Tumor Effects of Polysaccharides from Medicago Sativa L. Stems

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SSRN 2024年

作者： Lu, Xixi Xu, Shuangshuang Liu, Xuegui Gao, Pinyi Li, Danqi College of Chemical Engineering Shenyang University of Chemical Technology Shenyang110142 China Shenyang Institute of Science and Technology Shenyang110166 China Institute of Functional Molecules Shenyang University of Chemical Technology Shenyang110142 China National-Local Joint Engineering Laboratory for Development of Boron and Magnesium Resources and Fine Chemical Technology Shenyang University of Chemical Technology Shenyang110142 China Liaoning Province Key Laboratory of Green Functional Molecular Design and Development Shenyang University of Chemical Technology Shenyang110142 China

Background: Alfalfa (Medicago sativa L.), extensively cultivated in diverse regions, holds significant industrial importance due to its high yield and nutritional value. A wide range of activities has been reported for alfalfa polysaccharides, while the biological effects are often limited due to their high molecular weight and poor water solubility. Results: The study successfully sulfated water-soluble polysaccharide (APS) isolated from alfalfa stems using the chlorosulfonic acid-pyridine (CSA-Pyr) method under three distinct reaction conditions, yielding sulfation derivatives (SAPS-1, SAPS-2 and SAPS-3). The structural characteristics of APS and SAPSs were investigated through high-performance gel permeation chromatography (HPGPC), nuclear magnetic resonance spectrum (NMR), fourier transform infrared spectrum (FT-IR), and scanning electron microscope (SEM). The spectroscopic data revealed effective sulfation of APS. The molecular weights of SAPSs decreased as the degrees of substitution (DS) increased ranging from 0.10 to 0.23. In vitro activity experiments indicated that SAPSs exhibited superior anti-tumor effects compared to APS. Notably, among the three sulfated derivatives, SAPS-3 demonstrated the most potent inhibitory capacity against Hep3B cells. Conclusion: These findings underscore the efficacy of the CSA-Pyr method in enhancing anti-tumor activity, so that SAPSs can be used as a potential anti-tumor agent, providing a theoretical basis for clinical applications. Therefore, the successful utilization of alfalfa stems resources, with improved application potential for industrial and biomedical purposes, is anticipated through the development of sulfated derivatives. © 2024, The Authors. All rights reserved.

关键词： Polysaccharides

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design, Synthesis and Activity of Endogenous Hydrogen Sulfide Inhibitor of MRSA

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SSRN 2024年

作者： He, Wenfei Gao, Pinyi Li, Danqi Jin, Hui Liu, Changfeng Liu, Xuegui Institute of Functional Molecules Shenyang University of Chemical Technology Shenyang110142 China College of Pharmaceutical and Biological Engineering Shenyang University of Chemical Technology Shenyang110142 China National-Local Joint Engineering Laboratory for Development of Boron and Magnesium Resources and Fine Chemical Technology Shenyang University of Chemical Technology Shenyang110142 China Liaoning Province Key Laboratory of Green Functional Molecular Design and Development Shenyang110142 China College of Environment and Safety Engineering Shenyang University of Chemical Technology Shenyang110142 China Mianyang Central Hospital School of Medicine University of Electronic Science and Technology of China Mianyang621000 China

Eighteen indole target compounds were designed and synthesized using molecular docking technology from 3-(6-bromo-3-indolyl) propionic acid. Bioactivity assays revealed that, among the target compounds, compound 3b exhibited the most potent inhibitory effect on methicillin-resistant Staphylococcus aureus (MRSA) endogenous H2S at a concentration of 40 μM, with an inhibitory rate of 80.2% ± 0.92%. Preliminary structure-activity relationship (SAR) analysis indicated the significance of introducing phenyl, benzyl, cyclohexyl, and furfuryl groups to the carboxyl group of the 3-(6-bromo-3-indolyl) propionic acid. Furthermore, the efficacy of aromatic rings was superior to that of aliphatic rings, and incorporating potent electron-withdrawing groups in the ortho, meta, and para positions of the aromatic ring enhanced efficacy. The results from the antibacterial experiments on drug combinations revealed that co-administering target compounds 3b, 4a, 6a, 6b, and 6i with oxacillin sodium resulted in a 50% reduction in the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of MRSA towards oxacillin sodium. It was observed that this synergistic antibacterial mechanism is closely linked to the Fenton reaction. © 2024, The Authors. All rights reserved.

关键词： Propionic acid

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Phytochemical investigation of Rosa laevigata leaves and their chemotaxonomic significance

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Biochemical Systematics and Ecology 2025年 122卷

作者： Cong Wang Lang Qiu Fang He Xuegui Liu Danqi Li Pinyi Gao College of Chemical Engineering Shenyang University of Chemical Technology Shenyang Liaoning 110142 China Institute of Functional Molecules Shenyang University of Chemical Technology Shenyang Liaoning 110142 China Liaoning Province Key Laboratory of Green Functional Molecular Design and Development Shenyang University of Chemical Technology Shenyang Liaoning 110142 China National-Local Joint Engineering Laboratory for Development of Boron and Magnesium Resources and Fine Chemical Technology Shenyang University of Chemical Technology Shenyang Liaoning 110142 China

A phytochemical study of Rosa laevigata Michx. leaves identified 26 compounds, including twenty triterpenoids ( 1 – 20 ), four phenylpropanoid derivatives ( 21–24 ), one diterpene ( 25 ) and one fatty acid derivative ( 26 ). The structures of these compounds were confirmed by using nuclear magnetic resonance (NMR) spectroscopy, and were cross-referenced with literature data, to ensure reliable identification. Compounds 3 , 5 , 6 , 11 , 15 , 18 , 22 , 25 were reported within the genus Rosa and the family Rosaceae for the first time, suggesting unique biochemical traits. In addition, distribution mapping of triterpenoids across 16 plant families (e.g., Rosaceae, Asteraceae, Rubiaceae) was conducted to explore their taxonomic relevance. Triterpenoids, known for their structural diversity, may serve as potential biomarkers for investigating evolutionary or ecological relationships.

关键词： Phenylpropanoid derivatives Rosa laevigata michx. Triterpenoids

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Front Cover Picture: Strecker Reactions of Formaldehyde with TMSCN, Catalyzed by TBAF and Formic Acid:N-Monocyanomethylation of Primary Amines (Adv. Synth. Catal. 1/2023)

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Advanced Synthesis & Catalysis 2022年第1期365卷 1-1页

作者： Yunting Liu Jing Zhang Jianyu Zhang Hongyan Pei Xuegui Liu Hui Jin Do Hyun Ryu Lixin Zhang Institute of Functional Molecules Shenyang University of Chemical Technology National-Local Joint Engineering Laboratory for Development of Boron and Magnesium Resources and Fine Chemical Technology Liaoning Province Key Laboratory of Green Functional Molecular Design and Development Shenyang 110142 People's Republic of China Department of Chemistry Sungkyunkwan University Suwon 440-746 Korea

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