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Medicinal chemistry strategies towards the development of non-covalent SARS-CoV-2 Mpro inhibitors

Acta Pharmaceutica Sinica B 2024年第1期14卷 87-109页

作者： Letian Song shenghua Gao Bing ye Mianling Yang Yusen Cheng Dongwei Kang Fan Yi Jin-Peng Sun Luis Menéndez-Arias Johan Neyts Xinyong Liu Peng Zhan Department of Medicinal Chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Shenzhen Research Institute of Shandong University Shenzhen 518057China The Key Laboratory of Infection and Immunity of Shandong Province Department of PharmacologySchool of Basic Medical SciencesShandong UniversityJinan 250012China Key Laboratory Experimental Teratology of the Ministry of Education Department of Biochemistry and Molecular BiologySchool of Basic Medical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Centro de Biologı´a Molecular“Severo Ochoa”(Consejo Superior de Investigaciones Cientı´ficas&Autonomous University of Madrid) Madrid 28049Spain KU Leuven Department of Microbiology and ImmunologyRega Institute for Medical ResearchLaboratory of Virology and ChemotherapyLeuven 3000Belgium

The main protease(M^(pro))of SARS-CoV-2 is an attractive target in anti-COVID-19 therapy for its high conservation and major role in the virus life cycle.The covalent M^(pro)inhibitor nirmatrelvir(in combination with ritonavir,a pharmacokinetic enhancer)and the non-covalent inhibitor ensitrelvir have shown efficacy in clinical trials and have been approved for therapeutic use.Effective antiviral drugs are needed to fight the pandemic,while non-covalent M^(pro)inhibitors could be promising alternatives due to their high selectivity and favorable druggability.Numerous non-covalent M^(pro)inhibitors with desirable properties have been developed based on available crystal structures of M^(pro).In this article,we describe medicinal chemistry strategies applied for the discovery and optimization of non-covalent M^(pro)inhibitors,followed by a general overview and critical analysis of the available information.Prospective viewpoints and insights into current strategies for the development of non-covalent M^(pro)inhibitors are also discussed.

关键词： COVID-19 SARS-CoV-2 Main protease Non-covalent inhibitors Medicinal chemistry strategies

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Polypyrrole@NiCo hybrid nanotube arrays as high performance electrocatalyst for hydrogen evolution reaction in alkaline solution

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Frontiers of Chemical Science and Engineering 2018年第3期12卷 473-480页

作者： shenghua ye Gaoren Li MOE Laboratory of Bioinorganic and Synthetic Chemistry KLGHEI of Environment and Energy Chemistry School of Chemistry and Chemical Engineering Sun Yat-sen University Guangzhou 510275 China

Abstract The polypyrrole（PPy）@NiCo hybrid nanotube arrays have been successfully fabricated as a high performance electrocatalyst for hydrogen evolution reaction （HER） in alkaline solution. The strong electronic interactions between PPy and NiCo alloy are confirmed by X-ray photoelectron spectroscopy and Raman spectra. Because these interations can remarkably reduce the apparent activation energy （Ea） for HER and enhance the turnover frequency of catalysts, the electrocatalytic performance of PPy@NiCo hybrid nanotube arrays are significantly improved. The electrochemical tests show that the PPy@NiCo hybrid catalysts exhibit a low overpotential of-186 mV at 10.0 mA·cm^-2 and a small tafel slope of 88.6 mV·deg^-1 for HER in the alkaline solution. The PPy@NiCo hybrid nanotubes also exhibit high catalytic activity and high stability for HER.

关键词： NiCo alloy polypyrrole hybrid nanotube electrocatalyst hydrogen evolution reaction

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A cerium-doped NASICON chemically coupled poly(vinylidene fluoride-hexafluoropropylene)-based polymer electrolyte for high-rate and high-voltage quasi-solid-state lithium metal batteries

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Journal of Energy Chemistry 2022年第10期31卷 311-321,I0007页

作者： Tao Huang Wei Xiong Xue ye Zhencheng Huang Yuqing Feng Jianneng Liang shenghua ye Jishou Piao Xinzhong Wang Yongliang Li Xiangzhong Ren Chao Chen Shaoluan Huang Xiaoping Ouyang Qianling Zhang Jianhong Liu Graphene Composite Research Center College of Chemistry and Environmental Engineering.Shenzhen UniversityShenzhen 518060GuangdongChina Institute of information Technology Shenzhen Institute of Information TechnologyShenzhen 518060.GuangdongChina henzhen Eigen-Equation Graphene Technology Co.Ltd Shenzhen 518060Guangdong.China School of Materials Science and Engineering Xiangtan UniversityXiangtan 41105HunanChina

The isolated inorganic particles within composite polymer electrolytes(CPEs) are not correlated to the Li^(+)transfer network,resulting in the polymer dominating the low ionic conductivity of CPEs.Therefore,we developed novel quasi-solid-state CPEs of a Ce-doped Na super ion conductors(NASICON)Na_(1.3+x)Al_(0.3)Ce_(x)Ti_(1.7-x)(PO_(4))_(3)(NCATP) chemically coupled poly(vinylidene fluoride-hexafluoropropylene)(PVDF-HFP)/Li-bis(trifluoromethanes-ulfonyl)imide(LiTFSI) matrix.A strong interaction between Ce^(3+)from NCATP and TFSI-anion from the polymer matrix contributes to the fast Li+transportation at the interface.The PVDF-HFP/NCATP CPEs exhibit an ionic conductivity of 2.16 × 0^(-3) S cm^(-1) and a Li^(+) transference number of 0.88.A symmetric Li/Li cell with NCATP-integrated CPEs at 0.1 mA cm^(-2) presents outstanding cycling stability over 2000 h at 25℃.The quasi-solid-state Li metal batteries of Li/CPEs/LiFePO_(4) at 2 C after 400 cycles and Li/CPEs/LiCoO_(2) at 0.2 C after 120 cycles deliver capacities of 100 and 152 mAh g^(-1) at 25℃,respectively.

关键词： Quasi-solid-state batteries Composite polymer electrolytes High conductivity High-voltage cathode Oxygen vacancies

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Pathway for high-energy density LiMnFePO4 cathodes

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Progress in Natural Science:Materials International 2023年第1期33卷 126-131页

作者： Shaoluan Huang Wenzhong Lin Liewu Li Pei Liu Tao Huang Zhencheng Huang Jinli kong Wei Xiong Wenwei Yu shenghua ye Jiangtao Hu Qianling Zhang Jianhong Liu Graphene Composite Research Center College of Chemistry and Environmental Engineering Shenzhen University Shenzhen Eigen–Equation Graphene Technology Co.Ltd.

Polyanion cathodes are credited for its thermal stability and better safety, no matter in lithium ion batteries or sodium ion batteries. Polyanion oxides with phosphate groups came to the public’s attention in 1997, and the representative material is LiFePO4, which has been widely applied and plays a huge role in the field of powder batteries and energy storage system. However, owing to the low lithiation potentials and storage sites, the energy densities of polyanion cathodes have been restricted, resulting of low-endurance and limited application scenarios. Accordingly, here, we use cheap and environmental friendly raw materials as precursors to synthesis high energy density LiMn0.6Fe0.4PO4@C cathode by a simple spray-drying and high temperature calcination process.The self-designed liquid polyacrylonitrile(LPAN) is added for the intention of nanoparticle coating, conductive network construction and particle granulation. The low-cost and carbon-coated LiMn0.6Fe0.4PO4cathode exhibits excellent reversible capacity, low electrochemical polarization and excellent rate capacity, which maintains93.5% capacity retention after cycling 1000 times at 5C. The work introduces a new avenue to fabricate olivine structure cathodes with outstanding electrochemical performance for the high energy density lithium ion batteries.

关键词： Polyanion cathode Liquid polyacrylonitrile Cost effective High energy density High stability

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Modulating the electronic spin state by constructing dual-metal atomic pairs for activating the dynamic site of oxygen reduction reaction

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Nano Research 2023年第2期16卷 1869-1877页

作者： shenghua ye Shuhua Xie Yaqi Lei Xiuyuan Yang Jing Hu Lirong Zheng Zhida Chen Yonghuan Fu Xiangzhong Ren Yongliang Li Xiaoping Ouyang Qianling Zhang Jianhong Liu Xueliang Sun College of Chemistry and Environmental Engineering Graphene Composite Research CenterShenzhen UniversityShenzhen 518060China Department of Mechanical and Materials Engineering University of Western OntarioLondonOntario N6A 5B9Canada Shenzhen Eigen-Equation Graphene Technology Co.Ltd. Shenzhen 518000China Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049China School of Materials Science and Engineering Xiangtan UniversityXiangtan 411105China

In this study,dual-metal atomic pairs of manganese(Mn)-iron(Fe)binuclear sites(BNSs)with two conjoint MnN4 and FeN4 moieties(MnFeN8)anchored onto a graphite-like structure(GLS)(Mn-Fe BNSs/GLS)were constructed.The binuclear MnFeN8 structure was verified experimentally and theoretically.Magnetic measurements and Gaussian calculations reveal that this unique Mn-Fe BNSs exhibit strong short-range electronic interaction between Mn and Fe sites,which decouples two paired d electrons in Fe sites,thereby transforming Fe sites from an intermediate to a high spin state.The optimal electronic configuration of Fe sites and their binuclear structure facilitate an oxygen reduction reaction(ORR)thermodynamically and dynamically,respectively,endowing Mn-Fe BNSs with improved ORR performance.

关键词： manganese(Mn)-iron(Fe)binuclear sites synergistic effect spin state oxygen reduction reaction

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Editorial for the Special Issue on Precision Engineering

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Engineering 2018年第6期4卷 743-744页

作者： shenghua ye Fengzhou Fang State Key Laboratory of Precision Measuring Technology and Instruments Tianjin UniversityTianjin 300072China

Precision engineering has developed from its original literal meaning of“making things precisely”into a sub-discipline of electrical engineering,software engineering,electronics engineering,mechanical engineering,and optical engineering that is concerned with designing machines,fixtures,and other structures that have exceptionally high tolerances,are repeatable,and are stable over time.In advanced research on precision engineering,the behavior of an experimental system remains fully predictable,even including micro/nanoscale motions.Micro/nano-scale phenomena introduce a wide spectrum of unknown fields and promising applications that have driven researchers to dedicate themselves to work in molecular electronics,biomedical applications,picosecond lasers,nanometric fabrication,and micro/nano devices.

关键词： Editorial Special Issue Precision Engineering

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Rational design of Ru species on N-doped graphene promoting water dissociation for boosting hydrogen evolution reaction

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Science China Chemistry 2022年第3期65卷 521-531页

作者： Zhida Chen Wenda Chen Lirong Zheng Tao Huang Jing Hu Yaqi Lei Qi Yuan Xiangzhong Ren Yongliang Li Lei Zhang Shaoluan Huang shenghua ye Qianling Zhang Xiaoping Ouyang Xueliang Sun Jianhong Liu Graphene Composite Research Center Shenzhen UniversityCollege of Chemistry and Environmental EngineeringShenzhen UniversityShenzhen 518060China Department of Mechanical and Materials Engineering University of Western OntarioLondonOntario N6A 5B9Canada Shenzhen Eigen-Equation Graphene Technology Co.Ltd. Shenzhen 518000China Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049China School of Materials Science and Engineering Xiangtan UniversityXiangtan 411105China

In this study,the morphological distribution of Ru on nitrogen-doped graphene(NG)could be rationally regulated via modulating the combination mode between Ru precursor and the zeolite imidazolate framework-8(ZIF-8).The cation exchange and host-guest strategies respectively resulted in two different combination modes between Ru precursor and ZIF-8 anchored on graphene.Following pyrolysis of the above precursors,Ru single-atom sites(SASs)with and without Ru nanoparticles(NPs)were formed selectively on NG(denoted as Ru SASs+NPs/NG and Ru SASs/NG,respectively).Ru SASs+NPs/NG exhibited excellent hydrogen evolution reaction(HER)performance in alkaline solutions(η_(10)=12 mV,12.57 A mg^(-1)_(Ru) at 100 mV),which is much better than Ru SASs/NG.The experimental and theoretical study revealed that Ru SASs could adsorb hydrogen with optimal adsorption strength,while Ru NPs could lower the barrier of water molecule dissociation,and thus Ru SASs and Ru NPs could synergistically promote the catalytic performance of HER in alkaline solutions.

关键词： Ru single atomic sites nanoparticles water dissociation synergistic effect

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The Standards for Drinking Water Quality of China(2022 Edition)Will Take Effect

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China CDC weekly 2023年第13期5卷 297-300页

作者： Jiayi Han Lan Zhang Bixiong ye shenghua Gao Xiaoyuan Yao Xiaoming Shi National Institute of Environmental Health Chinese Center for Disease Control and PreventionBeijingChina

Safe drinking water is a valuable public health resource that affects people’s livelihood and is essential for human health,making it an international concern for drinking water quality improvement.The Standards for Drinking Water Quality of China(China SDWQ)is a legal document approved and issued by the Standardization Administration of the People’s Republic of China that serves as a starting point for protecting public health and ensuring the quality of human life.There are three versions of China SDWQ,including the 1985 edition,2006 edition,and 2022 edition.China SDWQ(2022 edition)sets a wide variety of indices covering biological,chemical,physical,and other risk factors in drinking water.Additionally,it establishes management requirements for the entire water supply process,providing a technical basis and criteria for ensuring drinking water safety and a scientific basis for developing drinking water safety policies and proposing targeted public health protection measures.

关键词： legal drinking edition

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福建永泰庄寨时空分布特征及影响因素

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福建史志 2024年第1期 25-38,72,91页

作者：叶胜华卢姗林榕陈顺和任维福建农林大学风景园林与艺术学院

现阶段永泰庄寨的保护开发存在独立性、分散性,不利于庄寨建筑的统筹协调。文章运用ArcGIS分析庄寨的时空分布格局,探究其影响因素,为庄寨的集中保护、联动开发与综合提升提供借鉴。

关键词：永泰庄寨空间分析影响因素 ArcGIS

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Erratum to:Polypyrrole@NiCo hybrid nanotube arrays as high performance electrocatalyst for hydrogen evolution reaction in alkaline solution

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Frontiers of Chemical Science and Engineering 2019年第4期13卷 845-845页

作者： shenghua ye Gaoren Li MOE Laboratory of Bioinorganic and Synthetic Chemistry KLGHEI of Environment and Energy ChemistrySchool of Chemistry and Chemical EngineeringSun Yat-scn UniversityGuangzhou 510275China

Figure 2(b)on Page 476:It has come to our attention that the data of(i)Co NTAs in Fig.2(b)is not correct,because we imported the same group of data of PPy@NiCo HNTAs accidentally while plotting with Origin.The corrected Fig.2(b)is shown below.The data analysis and conclusions are not affected by this unintentional error.The text on Page 474:The sentence of“Figures 2b(i)and 2b(ii)show Co 2p1/2 peak of NiCo NTAs negatively shifts-0.4 eV relative to that of Co NTAs”is not correct,and it should be revised as below:“Figures 2b(i)and 2b(ii)show Co 2p3/2 peak of NiCo NTAs negatively shifts-0.35 cV relative to that of Co NTAs.”

关键词： has while Figure

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