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Iron-Catalyzed Aerobic Oxidation of Aldehydes： Single Component Catalyst and mechanistic studies

Chinese Journal of Chemistry 2018年第1期36卷 15-19页

作者： Xingguo Jiang Yizhan Zhai Junyu Chen Yulin Han Zheng Yang Shengming Ma State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic Chemistry Chinese Academy of Sciences 345 Lingling Lu Shanghai 200032 China University of Chinese Academy of Sciences Beijing 100049 China Department of Chemistry Fudan University 220 Handan Lu Shanghai 200433 China

An aerobic oxidation of aldehydes towards carboxylic acids in MeCN using 1 atm of pure oxygen or oxygen in air as the oxidant and a catalytic amount of single component catalyst, Fe（NO3）3.9H20, has been developed. Carboxylic acids with different synthetically useful functional groups were obtained at room temperature. Two mechanistic pathways have been proposed based on isotopic labeling, NMR monitoring, and control experiments. The practicality of this reaction has been demonstrated by conducting several 50 mmol-scale reactions using pure oxygen or an air-flow of -30 mL/min.

关键词： iron catalysis aerobic oxidation aldehyde carboxylic acid single component catalyst mechanistic studies

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Enantioselective iridium-catalyzed allylic substitution with a Reformatsky reagent: direct construction of β-stereogenic homoallylic esters

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Science China Chemistry 2024年第11期67卷 3791-3797页

作者： Debasis Pal Kirana D.Veeranna Yuk Fai Wong P.Andrew Evans Department of Chemistry Queen's University Xiangya School of Pharmaceutical Sciences Central South University

The Reformatsky reagent derived from ethyl bromoacetate circumvents the challenge associated with the direct regio-and enantioselective iridium-catalyzed allylic alkylation with an unstabilized aliphatic ester enolate. Notably, this work represents the first example of using a Reformatsky reagent in a metal-allyl reaction, which permits the direct construction of enantioenriched β-stereogenic homoallylic esters without preactivation of the pronucleophile or post-reaction modification of the product(e.g., thermal decarboxylation of a 1,3-dicarbonyl). Moreover, the process allows the coupling of a broad range of sterically and electronically diverse electrophiles bearing aryl, heteroaryl and alkenyl derivatives, including the significantly more challenging alkyl-substituted allylic carbonates. The versatility of the ester product is exemplified by a series of functional group manipulations and the development of a concise and efficient enantioselective total synthesis of the natural product,(+)-descurainolide A. Finally, mechanistic studies indicate that the zinc enolate behaves as a soft nucleophile that undergoes outer-sphere alkylation.

关键词： allylic substitution asymmetric catalysis mechanistic studies natural product synthesis Reformatsky reagent

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Advances in Fe(II)/2-ketoglutarate-dependent dioxygenase-mediated C-H bond oxidation for regioselective and stereoselective hydroxyl amino acid synthesis:from structural insights into practical applications

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Systems Microbiology and Biomanufacturing 2021年第3期1卷 275-290页

作者： Xiaoran Jing Huan Liu Yao Nie Yan Xu School of Biotechnology and Key Laboratory of Industrial Biotechnology of Ministry of Education Jiangnan University1800 Lihu RoadWuxi 214122China State Key Laboratory of Food Science and Technology Jiangnan University1800 Lihu RoadWuxi 214122China Suqian Industrial Technology Research Institute of Jiangnan University Suqian 223814China

The asymmetric hydroxylation of inactive carbon atoms in organic compounds remains an important reaction in the industrial synthesis of valuable chiral ***(II)and 2-ketoglutarate-dependent dioxygenases(Fe/2-kg DOs)are the largest known subgroups of mononuclear nonheme-Fe(II)-dependent oxygenases,catalyzing various oxidation reactions of C-H *** developments in Fe/2-kg DO-related researches have coupled concepts from bioinformatics,synthetic biology,and computational biology to establish effective biotransformation *** most well-studied and characterized activ-ity of the Fe/2-kg DOs is substrate hydroxylation,with regard to which mechanistic studies involving the Fe center assist in engineering the protein frameworks of these enzymes to obtain the desired catalytic *** acids are typical substrates of Fe/2-kg DOs and are usually converted into hydroxyl amino acids,which are widely used as intermediates in pharmaceutical and fine chemical ***,we have reviewed prior structural and mechanistic studies on Fe/2-kg DOs,as well as studies on the Fe/2-kg DO-mediated selective C-H oxidation process for selective hydroxyl amino acid synthesis,which will further our journey along the promising path of building complexity via C-H bond ***,new bioinformatics techniques should be adopted with structure-based protein rational design to mine sequence databases and shrink mutant libraries to produce a diverse panel of functional Fe/2-kg DOs capable of catalyzing targeted reactions.

关键词： Fe(II)and 2-ketoglutarate dependent dioxygenases Hydroxylation Hydroxyl amino acids mechanistic studies Biotransformation

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Using Network Pharmacology and Molecular Docking Tools to Investigate the Potential Mechanism of Ephedra-Gypsum in the Treatment of Respiratory Diseases

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World Journal of Traditional Chinese Medicine 2023年第2期9卷 150-159页

作者： Can Huang Ling Yuan Yang Niu Ya-Ting Yang Yi-Fan Yang Yi Nan Hong-Li Dou Joanna Japhet School of Chinese Medicine Ningxia Medical UniversityYinchuanNingxiaChina Pharmacy College of Ningxia Medical University YinchuanNingxiaChina Key Laboratory of Ningxia Minority Medicine Modernization Ministry of Education Ningxia Medical UniversityYinchuanNingxiaChina School of Marxism Shaanxi University of ChineseMedicineXianyangShaanxiChina

Objective:The objective of this study was to investigate the potential mechanisms of ephedra-gypsum in the treatment ofrespiratory diseases(RDs)using network pharmacology and molecular docking *** and Methods:The TCMSP and UniProt databases were used to mine the active components and targets of ephedra-gypsum,and the targets of RD were screened using the Online Mendelian Inheritance in Man(OMIM)and GeneCards *** protein-protein interaction network graph was created using the drug-disease intersection targets in the STRING *** network diagram was analyzed using Cytoscape 3.9.1's topology *** gene ontology(GO)and KEGG enrichment analyses were performed using the DAVID *** docking bioactivity validation of the main active components and core targets was performed using AutoDock and PyMOL ***:Twenty-four compounds were screened,and 113 drug-disease targets *** total,358 biological processes,67 molecular functions,38 cellular components of GO,and 139 pathways were *** docking analysis demonstrated the strong binding ability of tumor protein 53(TP53)-***:The core components of ephedra-gypsum,such as quercetin,luteolin,kaempferol,and CaSO_(4)·2H_(2)O,act on key targets,such as tumor necrosis factor(TNF),interleukin-6(IL-6),TP53,and IL-1β through cytokine-mediated signaling pathways,infiammatory responses,cell proliferation,and *** could be useful for the treatment of RD.

关键词： Ephedra-gypsum mechanistic studies molecular docking network pharmacology respiratory diseases

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Selectivity control of CO versus HCOO-production in the visible-light-driven catalytic reduction of CO2 with two cooperative metal sites

Selectivity control of CO versus HCOO-production in the visi...

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中国化学会·第一届全国二氧化碳资源化利用学术会议

作者： Zhenguo Guo Gui Chen Claudio Cometto Bing Ma Hongyan Zhao Thomas Groizard Lingjing Chen Hongbo Fan Wai-Lun Man Shek-Man Yiu Kai-Chung Lau Tai-Chu Lau Marc Robert School of Environment and Civil Engineering Dongguan University of Technology Department of Chemistry and Institute of Molecular Functional Materials City University of Hong Kong Université de Paris Laboratoire d'Electrochimie MoléculaireCNRS Department of Chemistry Hong Kong Baptist University

It is highly desirable to discover molecular catalysts with controlled selectivity for visible-light-driven CO reduction to fuels. In the design of catalysts employing earth-abundant metals, progress has been made for CO production, but formate generation has been observed more rarely. Here, we report a binuclear Co complex bearing a bi-quaterpyridine ligand that can selectively reduce CO to HCOOor CO under visible light irradiation. Selective formate production(maximum of 97%) was obtained with a turnover number of up to 821 in basic acetonitrile solution. Conversely, in the presence of a weak acid, CO reduction affords CO with high selectivity(maximum of 99%) and a maximum turnover number of 829. The catalytic process is controlled by the two Co atoms acting synergistically, and the selectivity can be steered towards the desired product by simply changing the acid co-substrate.

关键词： Photocatalytic CO2 reduction binuclear Co complex Selectivity control mechanistic studies

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Network pharmacology-based elucidation of molecular biological mechanisms of Kanglaite injection for treatment of non-small cell lung cancer

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Journal of Hainan Medical University 2020年第16期26卷 48-55页

作者： Bo-Wen Xu Shi-Xin Li Jie Li Xiao-Xiao Zhang Lu-Chang Cao Jing-Yuan Wu Wen-Chao Dan Guang'anmen Hospital China Academy of Chinese Medical SciencesBeijing 100053China Graduate School of Beijing University of Traditional Chinese Medicine Beijing 100029China

Objective: To investigate the effective compounds, potential targets and molecular mechanism of Kanglaite injection (KLTi) in the treatment of Non-Small Cell Lung Cancer (NSCLC) based on network pharmacology. Methods: The active compounds and targets of KLTi which extracted and isolated from Coix Seed were screened by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The related genes of NSCLC were obtained by searching the Human Gene Database (GeneCards) and Online Mendelian Inheritance in Man (OMIM). The candidate targets of KLTi in the treatment of NSCLC were obtained after extracting the intersection network. The "drug-component-target-disease" network was constructed with the help of Cytoscape 3.7.2. The Protein- Protein Interaction networks were constructed on the STRING platform and core network modules were screened. The Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis of candidate genes were performed using Metascape platform, and a "pathway-target- compounds" network was constructed to further screen key genes and active compounds. Results: A total of 11 compounds, 22 candidate targets, 206 GO functions and 12 KEGG pathways were obtained. Conclusion: The active compounds of KLTi in the treatment of NSCLC are stigmasterol, stigmasterol α1 and ergosterol. The key targets are PGR, NCOA2, PTGS2, NR3C2, and PTGS1. The core GO functions included receptor activity and binding, neuronal signal transmission and hormone stimulation;KEGG mainly involves cancer pathways, neuroactive ligand-receptor interactions and calcium signaling pathways. This study reveals the molecular biological mechanism of KLTi in the treatment of NSCLC, which is speculated to be related to neuroendocrine, providing a new basis and therapeutic direction for subsequent clinical application and experimental research.

关键词： Kanglaite injection Non-small cell lung cancer Coix seed Network pharmacology Molecular biology mechanistic studies

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