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Acta Pharmaceutica Sinica B 2024年第5期14卷 2349-2357页

作者： Rabea Voget Julian Breidenbach Tobias Claff Alexandra Hingst Katharina Sylvester Christian Steinebach Lan Phuong Vu Renato H.Weiße Ulrike Bartz Norbert Sträter Christa E.Müller Michael Gütschow Pharmaceutical Institute Pharmaceutical&Medicinal ChemistryUniversity of BonnBonn 53121Germany Institute of Bioanalytical chemistry Center for Biotechnology and BiomedicineLeipzig UniversityLeipzig 04103Germany department of Natural sciences University of Applied Sciences Bonn-Rhein-SiegRheinbach 53359Germany

A titrant for the SARS-CoV-2 main protease(M^(pro))was developed that enables,for the first time,the exact determination of the concentration of the enzymatically active M^(pro) by active-site *** covalent binding mode of the tetrapeptidic titrant was elucidated by the determination of the crystal structure of the enzyme–titrant *** fluorogenic substrates of M^(pro),including a prototypical,internally quenched Dabcyl-EDANS peptide,were compared in terms of solubility under typical assay *** exploiting the new titrant,key kinetic parameters for the M^(pro)-catalyzed cleavage of these substrates were determined.

关键词： COVID-19 SARS-CoV-2 Main protease Peptide nitriles Fluorogenic substrates Active-site titration X-ray crystallography Inner filter effect

Photocatalyzed ditrifluoromethylthiolation of alkenes with CF_(3)SO_(2)Na

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Science China chemistry 2024年第2期67卷 587-594页

作者： Fangming Chen Lvqi Jiang Chunyang Hu Jie Liu Wenbin Yi School of chemistry and Chemical Engineering Nanjing University of Science and TechnologyNanjing210094China Key Laboratory of Organofluorine chemistry Shanghai Institute Organic ChemistryChinese Academy of SciencesShanghai200032China

Since the first report of sodium trifluoromethanesulfinate(CF_(3)SO_(2)Na) as an electrophilic trifluoromethylthiolation reagent in 2015,there has been no breakthrough in research in this ***,we disclose an unprecedented usage of CF_(3)SO_(2)Na as a radical trifluoromethylthiolation reagent.A photocatalyzed ditrifluoromethylthiolation of alkenes with CF_(3)SO_(2)Na in the presence of PPh_(3) and catalytic copper has been ***,either Ir[(p-Fppy)_(2)(bpy)]PF_6 or Ir(ppy)_(3) could facilitate this *** studies indicate that initiation of the radical chain proceeded via two different photocatalytic quenching *** protocol provides a practical method for the construction of diverse vicinal ditrifluoromethylthiolated compounds.

关键词： trifluoromethylthiolation photocatalysis radical difunctionalization alkenes

A Disulfide-Based Poly(ether-b-amide)Copolymer with Rapid Self-healing Ability under Moderate Conditions

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Chinese Journal of chemistry 2024年第9期42卷 943-950页

作者： Weijan Lu ping Zhu Ying Zhao Dujin Wang Xia Dong Institute of chemistry Chinese Academy of SciencesBeijing 100190China Schoolof Chemical sciences University of Chinese Academy of SciencesBeijing 100049China

Comprehensive Summary A disulfide-based poly(ether-b-amide)copolymer with rapid self-healing capability under moderate conditions was synthesized from 4,4’-dithiodibutyric acid(DTDBA),isophorondiamine(IPDA)and poly(tetramethylene oxide)(PTMO)based on a two-step *** incorporation of IPDA with asymmetric structure and substantial steric hindrance not only effectively decreased the number of regular H-bonds,but also inhibited the crystallization of polyamide segments,imparting the synthesized poly(ether-b-amide)copolymer with an amorphous structural *** on the coordination of segmental diffusion and recombination of disulfide bonds and hydrogen bonds,the scratches and damaged mechanical properties of PEBADS-I611 could be completely self-healed after healing at 40°C for only 11 min and 3 h,respectively.

关键词： Poly(ether-b-amide)copolymer Disulfide bonds Hydrogen bonds Polycondensation Smart polymers Self-healing

Introducing urea into tirapazamine derivatives to enhance anticancer therapy

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National Science Review 2024年第4期11卷 245-253页

作者： Yajun Xu Jianlin Lv Chaoying Kong Ya Liu Kun Wang Zhaohui Tang Xuesi Chen Key Laboratory of Polymer Ecomaterials Changchun Institute of Applied ChemistryChinese Academy of Sciences School of Applied chemistry and Engineering University of Science and Technology of China

Tirapazamine（TPZ） has been approved for multiple clinical trials relying on its excellent anticancer ***,as a typical hypoxia-activated prodrug（HAP）,TPZ did not exhibit survival advantages in Phase Ⅲ clinical trials when used in combination therapy due to the insufficient hypoxia levels in patients' *** this study,to improve the therapeutic effects of TPZ,we first introduced urea to synthesize a series of urea-containing derivatives of *** urea-containing TPZ derivatives showed increased hypoxic cytotoxicity（9.51-30.85-fold） compared with TPZ,while maintaining hypoxic ***,one of these derivatives,showed 20-fold higher cytotoxicity than TPZ while maintaining a similar hypoxic cytotoxicity *** highly efficiently deliver TPZP to the tumors and reduce its side effects on healthy tissues,we further prepared TPZP into a nanodrug with fibrin-targeting ability:***4-NPs,a vascular disrupting agent,was used to increase the fibrin level within tumors and exacerbate tumor *** being combined with CA4-NPs,FT11-TPZP-NPs can accumulate in the hypoxia-aggravated tumors and activate sufficiently to kill tumor *** a single-dose treatment,FT11-TPZP-NPs+CA4-NPs showed a high inhibition rate of 98.1% against CT26 tumor models with an initial volume of ～480 mm3and four out of six tumors were completely eliminated;it thereby exerted a significant antitumor *** study provides a new strategy for improving the therapeutic effect of TPZ and other HAPs in anticancer therapy.

关键词： tirapazamine vascular disrupting agent hypoxia-activated prodrug combretastatin A4 urea

Praseodymium metal nanorods as a 5-fluorouracil carrier

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Journal of Rare Earths 2024年第7期42卷 1328-1336,I0005页

作者： Varnitha Manikantan Govindaraj Sri Varalakshmi Ujma Ashapak Tamboli Archana Sumohan Pillai Aleyamma Alexander Anushka Lucas Bose Allben Akash Israel V.M.V.Enoch Centre for Nanoscience and Genomics Karunya Institute of Technology and Sciences(Deemed University)Coimbatore641114Tamil NaduIndia department of Applied chemistry Karunya Institute of Technology and Sciences(Deemed University)Coimbatore641114Tamil NaduIndia

Interest in metal nanoparticles as nanoscale drug-carrying vehicles has been *** such an aspect,lanthanide metal nanoparticles are particularly ***,we report praseodymium nanoparticles as a novel anticancer therapeutic transporting *** material was made as a composite with the supramolecular host polymer,poly-β-*** praseodymium nanorods were characterized using standard analytical techniques,including X-ray diffraction(XRD),X-ray photoelectron spectroscopy(XPS),and thermogravimetric analysis(TGA).In addition,they were imaged using transmission electron *** nanostructures are a long rod-shaped material with 2.0±0.1μm in length and 230±10 nm in *** material shows a saturation magnetization value above 30 emu/g with a coercivity value of 130 *** nanocarrier is freighted with the drug 5-fluorouracil,and the encapsulation efficiency is 76.09%.The drug release is continuous from the nanocarrier(polymer-containing praseodymium nanoparticles)and proceeds for above 250 *** in vitro cytotoxicities of the blank nanocarrier and the 5-fluorouracil-loaded one are deduced by testing them on MCF-7 and Vero(non-cancerous)cell *** cytotoxicity on the cancerous cell lines is observed,whereas the non-cancerous cells are *** IC_(50)values on the cell lines are reported.

关键词： Metal nanoparticles Praseodymium Poly-cyclodextrin Drug delivery Anticancer activity Rare earths

Beneficial use of mussel shell as a bioadditive for TPU green composites by the valorization of an aqueous waste

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Waste Disposal and Sustainable Energy 2024年第1期6卷 123-137页

作者： SedefŞişmanoğlu Yasin Kanbur Carmen-Mihaela Popescu Diana Kindzera Ümit Tayfun department of chemistry Karabuk University78050KarabukTurkey Petru Poni Institute of Macromolecular chemistry of the Romanian Academy 700487IasiRomania department of Chemical Engineering Lviv Polytechnic National UniversityLviv79013Ukraine department of Basic sciences Bartin University74110BartinTurkey

Scientific studies have focused on environmentally friendly solutions as effective as the reuse of crop products owing to plastic-waste problems in recent *** issue is the main driving force for upcoming academic research attempts in waste valorization-related ***,we integrated an aqua-waste,mussel shell(MS),as a bioadditive form into green thermoplastic polyurethane(TPU)green *** of the MS surface was performed to achieve strong adhesion between composite *** surface functionalities of MS powders were evaluated via infrared spectroscopy and scanning electron microscopy(SEM)*** samples were prepared by melt-compounding followed by injection molding *** was confirmed by morphological analysis that relatively better adhesion between the phases was achieved for composites involving surface-modified MS compared to unmodified *** strength and Young’s modulus of surface-modified MS-filled composites were found to be higher than those of unmodified MS,whereas the elongation at break shifted to lower values with MS *** shore hardness of TPU was remarkably improved after being incorporated with silane-treated MS(AS-MS).Stearic acid-treated MS(ST-MS)additions resulted in an enhancement in the thermal stability of the ***-mechanical analysis showed that the storage moduli of composites were higher than those of unfilled ***-MS additions led to an increase in the characteristic glass transition temperature of *** flow index(MFI)of neat TPU was highly improved after MS loading regardless of modification *** to the wear test,surface modification of MS displayed a positive effect on the wear resistance of *** the water absorption data of the composites were evaluated,the TPU/AS-MS composite yielded the lowest water *** silane layer on MS inclusion promoted water repellency of composites due to the hydrophobicity of *** results of the biodegradation

关键词： Aqua-waste Polyurethane Mussel shell Green composites Sustainability Waste valorization

SO_(2)-Insertion induced enantioselective oxysulfonylation to access β-chiral sulfones with quaternary carbon stereocenters

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Science China chemistry 2024年第3期67卷 908-913页

作者： Jun Zhang Xuefeng Wang Peiqi Wang Jiayuan Fang Shaoyu Li Jie Wu School of Pharmaceutical and Chemical Engineering&Institute for Advanced Studies Taizhou UniversityShanghai 200438China department of chemistry Fudan UniversityShanghai 200438China State Key Laboratory of Organometallic chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China School of chemistry and Chemical Engineering Henan Normal UniversityXinxiang 453007China

β-Chiral sulfones are structural motifs widely found in natural products and bioactive molecules, while also serving as important intermediates for the synthesis of valuable chiral scaffolds. In contrast to the rapid growth of sulfur dioxide insertion chemistry over the last decade, enantioselective catalytic variants for accessing β-chiral sulfones, especially those bearing a quaternary carbon stereocenter, remain rare. Herein, we report an enantioselective copper/bisoxazoline catalyzed oxysulfonylation of alkenes to yield isoxazolinyl-containing β-chiral sulfones bearing quaternary carbon stereocenters with moderate to excellent yields and up to 96:4 er. The advantage and irreplaceability of this sulfur dioxide insertion catalytic system have been demonstrated by achieving transformations clearly unavailable with the previously reported sulfonyl chloride system. Additionally,the recoverability of the new-developed bisoxazoline ligand L9 and its reusability without any erosion of the catalytic activity and enantioselectivity further demonstrate the usefulness of the protocol.

关键词： β-chiral sulfones sulfur dioxide insertion oxysulfonylation copper catalysis enantioselectivity

Selective control of secondary alcohols upgrading using Ir-catalyzed cross-coupling strategy

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Science China chemistry 2024年第3期67卷 914-921页

作者： Siqi Yang Zeye Lu Jiale Ji Qingshu Zheng Tao Tu Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Department of ChemistryFudan UniversityShanghai 200438China Frontiers Science Center for Transformative Molecules School of Chemistry and Chemical EngineeringShanghai Jiao Tong UniversityShanghai 200240China State Key Laboratory of Organometallic chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

The selective coupling of alcohols is a fascinating yet challenging approach for upgrading alcohols. Herein, we accomplished the controlled production of β-disubstituted ketones or upgraded secondary alcohols via the Ir-catalyzed cross-coupling of secondary alcohols in excellent yields with broad substrate scopes. This selective control was achieved by using an in-situ generated monoNHC-Ir or a tris-NHC-Ir complex as the catalysts, respectively. Mechanistic studies revealed that the delicate balance between dehydrogenation and hydrogenation abilities of these bifunctional catalysts is crucial for achieving different selectivity. The tris-NHC-Ir complex effectively facilitated dehydrogenation of alcohols and hydrogenation of intermediates, leading to the desired upgraded secondary alcohols. Conversely, the high dehydrogenation ability of the mono-NHC-Ir complex promoted the conversion of formed secondary alcohols back to ketones.

关键词： cross-coupling hydrogen-borrowing NHC-Ir complexes selectivity control upgrading of alcohols

Advances of graphdiyne-supported metal catalysts in thermocatalytic reactions

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Nano Research 2024年第4期17卷 2223-2233页

作者： Jia Yu Yida Yang Yuliang Li Changyan Cao Weiguo Song Beijing National Laboratory for Molecular sciences CAS Research/Education Center for Excellence in Molecular SciencesLaboratory of Molecular Nanostructures and NanotechnologyInstitute of ChemistryChinese Academy of SciencesBeijing 100190China School of Chemical sciences University of Chinese Academy of SciencesBeijing 100049China Beijing National Laboratory for Molecular sciences CAS Research/Education Center for Excellence in Molecular SciencesLaboratory of organic solidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China

Supported metal catalysts are widely used in the modern chemical *** electronic interaction between supports and active components is of great significance for heterogeneous ***(GDY),a new type of carbon allotrope with sp-hybridized carbon atoms,πconjugate structure,and electron transmission capability,is a promising candidate as catalyst *** years have witnessed the rapid progress of GDY-supported metal catalysts for different catalysis *** that most processes in the current chemical industry are thermocatalytic reactions,we herein give an overview about the advances and particular characteristics of GDY-supported catalysts in these *** geometric structure and electronic properties of GDY are first ***,the synthesis methods for GDY-supported metal catalysts and their applications in thermocatalytic reactions are discussed,in which the effect of electronic interaction on catalytic performance is ***,the current challenges and future directions of GDY-supported metal catalysts for thermocatalysis are *** is expected that this review will enrich our understanding of the advances of GDY as a superior support for metal catalysts in thermocatalytic reactions.

关键词： graphdiyne metal catalysts thermocatalytic reactions heterogeneous catalysis

Stereoselective recognition of morphine enantiomers by μ-opioid receptor

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National Science Review 2024年第3期11卷 183-191页

作者： Yibo Wang Van A.Ngo Xiaohui Wang Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of Sciences Advanced Computing for Life sciences and Engineering Group Science Engagement Section National Center for Computational Sciences Oak Ridge National Lab School of Applied chemistry and Engineering University of Science and Technology of China Beijing National Laboratory for Molecular sciences

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor（MOR） exhibits binding affinity towards（-）-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the（+）-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of（-）-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast,（+）-morphine fails to sustain the activation state of ***, the results suggest that specific residues, namely D1142.50and D1473.32, are deprotonated in the active state of MOR bound to（-）-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

关键词： stereoselective recognition thermodynamics and kinetics residence time morphine enantiomers μ-opioid receptor