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Quantum chemical studies on antimalarial of artemisinin (qinghaosu) derivatives

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Chinese Journal of Chemistry 1995年第2期13卷 131-140页

作者： jiANG, HL CHEN, KX TANG, Y CHEN, JZ ji, ry CHINESE ACAD SCI SHANGHAI INST MAT MEDSHANGHAI 200031PEOPLES R CHINA

In this paper theoretical studies were performed on artemisinin (qinghaosu) derivatives with semiempirical quantum chemical methods AM1 and PM3. The antimalarial activity -logC has an obvious correlation with the net charge of C(16) and bond orders of bonds O(1)-C(10), O(2)-C(6), O(1)-O(2) and O(5)-C(16). According to the calculation results, we derived structure-activity relationship, presented the probable pharmacophore of qinghaosu derivatives and the interaction fashion between the drugs and the plasmodium receptor.

关键词： ARTEMISININ (QINGHAOSU) ANTIMALARIAL QUANTUM CHEMISTry PHARMACOPHORE

YNTHESIS OF OLIGONUCLEOTIDE d-(CCGTACGG) via HELP METHOD

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Chinese Chemical Letters 1995年第7期6卷 555-556页

作者： Shi, GB Chen, KX Xu, ZS Yang, ZW ji, ry Chinese Acad Sci Shanghai Inst Mat Med Shanghai 200031 Peoples R China

In this paper, we report the chemical synthesis of oligonucleotide d-(CCGTACGG) using new HELP method.

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Multiple sclerosis drug repurposing for neuroregeneration

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Neural Regeneration Research 2024年第3期19卷 507-508页

作者： Peter Göttle Michael Dietrich Patrick Küry Department of Neurology Medical FacultyHeinrich-Heine UniversityDüsseldorfGermany

Multiple sclerosis(MS)is an autoimmune disorder of the central nervous system(CNS)and is primarily characterized by immune cell infiltration leading to relapses followed by remission phases and a disease course turning progressive over time with neurodegenerative processes taking over(Amin and Hersh,2023).Of note,beyond relapse-associated worsening early in disease progression independent of relapse activity may arise independently of relapse activity and can occur in all ***-mediated damage of myelin sheaths and the subsequent loss of mature oligodendrocytes are resulting in impaired axonal integrity,neurodegeneration and accounts for irreversible neuronal damage(Kuhlmann et al.,2023).The current landscape of available disease-modifying therapies comprises mainly immunomodulatory drugs that effectively diminish relapses and slow down progression at the onset form of the disease,namely relapsing MS(RMS).In this regard,a number of drugs have been approved as disease-modifying therapies for MS by US Food and Drug Administration and European Medicines Agencies(Box 1).

关键词： drugs impaired irreversible

3D－QSAR　STUDY　ON　HUPERZINE　A　ANALOGS　WITH　MOLECULAR　MODELING　AND　COMPARATIVE　MOLECULAR　FIELD　ANALYSIS（COMFA）　METHODS

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Chinese Chemical Letters 1996年第3期7卷 253-256页

作者： jiang, HL Chen, KX Chen, JZ Tang, Y Wang, QM Li, Q Shen, X ji, ry CHINESE ACAD SCI SHANGHAI INST MAT MEDSHANGHAI 200031PEOPLES R CHINA

On the basis of conformational search for ten huperzine A analogs according to the structure ofAChE active site witll our approach BCSPL,we performed a 3D-QSAR analysis for these compounds usingmolecular modeling and CoMFA method. The calculation results can be used to explain the relationshipbetween the structUre properties and the activities.

关键词： ACETYLCHOLINESTERASE

Light People: Professor Fanglin Bao and his cover story

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Light(Science & Applications) 2024年第6期13卷 1015-1020页

作者： ji Wang School of Science Westlake UniversityHangzhouZhejiangPR China

Qu Yuan,a renowned ancient Chinese poet,once pondered in his work Heavenly Inquiry:“If the sun’s light is absent,from where does the radiance of the Hero Flower emanate?”The ability to see clearly in the darkest of nights has long been a sought-after magical power by *** holds not only immense technological significance for computer vision and remote sensing but also profound implications for transcending the dichotomy between day and night in our daily *** Fanglin Bao from Westlake University has made significant breakthroughs in this field,bringing us closer to a world where we can transform night into *** groundbreaking research on Heat-Assisted Detection and Ranging(HADAR)and night vision was featured as the cover story in Nature on July 26,2023.

关键词： bringing breakthrough holds

MOLECULAR　MECHANICAL　AND　QUANTUM　CHEMICAL　CALCULATION　ON　ACYLATION　REACTIVITY　FOR　1－（NITRO　SUBSTITUTED　ANILINO）－4－SUBSTITUTED－2，6－PIPERAZINEDIONES

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Chinese Chemical Letters 1995年第8期6卷 691-694页

作者： jiang, HL Li, Q Chen, KX Tang, Y Shen, X ji, ry Xie, YY Chinese Acad Sci Shanghai Inst Mat Med Shanghai 200031 Peoples R China

Molecular mechanical and quantum chemical methods were used to calculate the conformational and electronic structures of the template molecules of (nitro substituted an ill no)-4 - sub st nut ed -2, 6 -piperazinediones, With the calculation results we explained the acylation reactivity of title compounds satisfactorily.

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CYCLIC　VOLTAMMETry　STUDY　ON　ANTIMALARIAL　MECHANISM　OF　ARTEMISININ（QINGHAOSU）DERIVATIVES

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Chinese Chemical Letters 1996年第7期7卷 623-626页

作者： jiang, HL Chen, KX Tang, Y Chen, JZ Li, Y Wang, QM Li, Q ji, ry Zhuang, QK CHINESE ACAD SCI SHANGHAI INST MAT MEDSHANGHAI 200031PEOPLES R CHINA BEIjiNG UNIV DEPT CHEMBEIJING 100871PEOPLES R CHINA

Cyclic voltammetry method waws used to determine the cyclic voltammogram of artemisininderivatives and reduction potentials(RPs)of these compounds were obtained. Combining the determinationresults of Zhang and co-workers,QSAR analysis was performed between the activity and reductionpotentials(RPs),which illustrated the antimalarial mechanism of artemisinin analogs, The experimentalresult verified and tested our previous theoretical calculation results.

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Trend of Developing Aqueous Liquid and Gel Electrolytes for Sustainable,Safe,and High‑Performance Li‑Ion Batteries

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Nano-Micro Letters 2024年第1期16卷 17-34页

作者： Donghwan ji Jaeyun Kim School of Chemical Engineering Sungkyunkwan University(SKKU)Suwon 16419Republic of Korea Department of Health Sciences and Technology Samsung Advanced Institute for Health Sciences&Technology(SAIHST)Sungkyunkwan University(SKKU)Suwon 16419Republic of Korea Biomedical Institute for Convergence at SKKU(BICS) Sungkyunkwan University(SKKU)Suwon 16419Republic of Korea Institute of Quantum Biophysics(IQB) Sungkyunkwan University(SKKU)Suwon 16419Republic of Korea Present Address:Department of NanoEngineering University of California San DiegoLa JollaSan DiegoCA 92093USA

Current lithium-ion batteries(LIBs)rely on organic liquid electrolytes that pose significant risks due to their flammability and *** potential for environmental pollution and explosions resulting from battery damage or fracture is a critical ***-based(aqueous)electrolytes have been receiving attention as an alternative to organic ***,a narrow electrochemicalstability window,water decomposition,and the consequent low battery operating voltage and energy density hinder the practical use of aqueous ***,developing novel aqueous electrolytes for sustainable,safe,high-performance LIBs remains *** Review first commences by summarizing the roles and requirements of electrolytes–separators and then delineates the progression of aqueous electrolytes for LIBs,encompassing aqueous liquid and gel electrolyte development trends along with detailed principles of the *** aqueous electrolytes are progressed based on strategies using superconcentrated salts,concentrated diluents,polymer additives,polymer networks,and artificial passivation layers,which are used for suppressing water decomposition and widening the electrochemical stability window of water of the *** addition,this Review discusses potential strategies for the implementation of aqueous Li-metal batteries with improved electrolyte–electrode interfaces.A comprehensive understanding of each strategy in the aqueous system will assist in the design of an aqueous electrolyte and the development of sustainable and safe high-performance batteries.

关键词： Lithium-ion battery(LIB) Aqueous electrolyte Gel electrolyte Electrochemical stability window Li dendrite

Photocatalytic activation of sulfite by N-doped porous biochar/MnFe_(2)O_(4) interface-driven catalyst for efficient degradation of tetracycline

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Green Energy & Environment 2024年第3期9卷 481-494页

作者： Long Cheng Yuanhui ji jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing211189China

A novel photo-catalytic system composed of N-doped biochars(NBCs),MnFe_(2)O_(4) and sulfite activation under ultraviolet(NBCs/MnFe_(2)O_(4)/sulfite/UV)was constructed to realize the efficient eliminate of tetracycline(TC).As the carrier of MnFe_(2)O_(4),NBCs were synthesized from alfalfa,which has large specific surface area,graphite like structure and hierarchical porous *** adsorption isotherm indicated that NBCs/MnFe_(2)O_(4)-2:1 had the best adsorption performance for TC(347.56 mg g^(-1)).Through synergistic adsorption and photocatalysis,the removal rate of TC reached 84%,which was significantly higher than that of MnFe_(2)O_(4).Electrochemical impedance spectroscopy(EIS)and Photoluminescence(PL)characterization results showed that the introduction of NBCs improved the separation efficiency of photogenerated electron and hole pairs and enhanced the photocatalytic ***,the adsorption,degradation mechanism and degradation path of TC by the catalyst were systematically analyzed by coupling HPLC–MS measurement with the theoretical *** the advantages of excellent degradation performance,low cost,easy separation and environmental friendliness of NBCs/MnFe_(2)O_(4),this work was expected to provide a new path for the practical application of biochar.

关键词： Biochar MnFe_(2)O_(4) Sulfite Adsorption Photocatalysis