目录

上级目录

食品/生命/生物/医药[目录]

代表性文章

  1. 脂质中间相分散体在水中双酚A封存中的创新应用, Journal of Colloid and Interface Science, 2025 679, 849–859
  2. 光开关顺铂类似物的光控抗癌活性和细胞摄取, J. Med. Chem. 2024, DOI: 10.1021/acs.jmedchem.4c01575
  3. 通过COSMO-RS预测药物与聚合物的相容性, International Journal of Pharmaceutics, 2024, 124613

其他文章

2025

  1. 铋烯和锑烯作为顺铂药物载体的理论比较研究, Chemical Physics, Volume 588, 2025, 112460, DOI: 10.1016/j.chemphys.2024.112460

2024

  1. Ortho-functionalized pyridinyl-tetrazines break the inverse correlation between click reactivity and cleavage yields in click-to-release chemistry, Commun Chem, 2024, 7, 302 DOI: 10.1038/s42004-024-01392-z
  2. 牛磺酸与烷醇胺和二异丙胺相互作用的潜在毒性作用, Discov Water 4, 86 (2024), DOI: 10.1007/s43832-024-00146-1
  3. 锑烯作为卡莫司汀、洛莫司汀和亚硝脲类抗癌药物递送载体的DFT研究, Molecular Physics , 2024, DOI: 10.1080/00268976.2024.2413008
  4. 新型不对称苯并咪唑盐及其银（I）-N-杂环卡宾配合物的合成、DFT研究和抗癌活性, Journal of Molecular Structure, 2024, 139947, DOI: 10.1016/j.molstruc.2024.139947
  5. 利用水基浸出系统从桉树叶中高效浸出松胚蛋白, Ind. Eng. Chem. Res., 2024, DOI: 10.1021/acs.iecr.4c02301
  6. 硼酚作为卡莫司汀和亚硝基脲类抗癌药物的一种有前途的药物递送载体的DFT比较研究, Chemical Physics Letters, 2024, 14160, DOI: 10.1016/j.cplett.2024.141606
  7. 新型接枝分子d-葡萄糖胺-氧代白藜芦醇-必需氨基酸的理论设计：结构-抗氧化活性的DFT评价, ACS Omega, 2024, DOI: 10.1021/acsomega.4c04356
  8. 微分迁移谱中修饰剂效应的见解：代谢组学和肽组学的数据科学方法, J Mass Spectrom. 2024, 59, e5039
  9. 纳米纤维素-牛血清白蛋白在水介质中的相互作用：原位纳米胶体探针显微镜和反应分子动力学模拟研究, Biomacromolecules, 2024, DOI: 10.1021/acs.biomac.4c00264
  10. 甲苯咪唑手性羟基代谢产物的分析和半制备高效液相色谱分离及手性光学性质, Pharmaceuticals 2024, 17(6), 696, DOI: 10.3390/ph17060696
  11. 寻找新的生物活性化合物：二钌(II,II)桨轮复合物的体外抗肿瘤和抗菌活性研究, Dalton Trans., 2024, DOI: 10.1039/D4DT01082E
  12. 腙类似物作为DNA旋转酶抑制剂和抗氧化剂：结构-活性关系和药效团模型, Journal of Chemical Sciences, 2024, Volume 136, article number 32, DOI: 10.1007/s12039-024-02264-8
  13. 丙烯酰胺弹头对半胱氨酸靶标的反应性：共价抑制剂设计的QM/ML方法, Journal of Computer-Aided Molecular Design, 2024, 38:21 DOI: 10.1007/s10822-024-00560-6
  14. 含炔基和N-杂环卡宾配体的Au(I)有机金属化合物及其作为抗癌药物的药物和计算化学评价, Journal of Organometallic Chemistry, 2024, 123148, DOI: 10.1016/j.jorganchem.2024.123148
  15. 重碱土金属的配位偏好：为基于$^{223}$Ra和$^{131/135m}$Ba的癌症靶向α治疗和诊疗奠定基础, Journal of Inorganic Biochemistry, 2024, 112569, DOI: 10.1016/j.jinorgbio.2024.112569
  16. 钯(II)-η$^3$-烯丙基配合物与硫辛酸盐的反应性及其抗肿瘤作用的密度泛函研究, Organometallics, 2024, DOI: 10.1021/acs.organomet.3c00514
  17. 二硒化二苯醚和铜之间的相互作用：对黑腹果蝇生存、行为和生化参数的影响, Comparative Biochemistry and Physiology Part C: Toxicology & Pharmacology, Available online 20 March 2024, 109899, DOI: 10.1016/j.cbpc.2024.109899
  18. 8,5′-环2′-脱氧腺苷对10-23脱氧核酶活性影响的实验与理论研究, Int. J. Mol. Sci. 2024, 25, 2519
  19. 新合成金刚烷胺-硫脲偶联物的DNA结合、抗弹性蛋白酶和抗神经胶质瘤的潜力探索, INT J BIOL MACROMOL, 2024, 130231, DOI: 10.1016/j.ijbiomac.2024.130231

2023

  1. X12Y12（X=Al，B和Y=N，P）纳米笼作为Ala、Val、Arg和Asp氨基酸的有效传感器的治疗潜力, Journal of Molecular Structure, 2023, DOI: 10.1016/j.molstruc.2023.136915
  2. 应用天然深共熔溶剂测定一次性婴儿尿布中的多氯联苯和多氯二苯并对二恶英,Microchemical Journal, 2023, DOI: 10.1016/j.microc.2023.109482
  3. 5-亚芳基噻唑烷-2,4-二酮衍生物的合成、生物学评价、DFT计算和分子对接, Polycyclic Aromatic Compounds, 2023, DOI: 10.1080/10406638.2023.2257843
  4. 昆斯籽胶/β-环糊精/Mmt-Na+-共-聚甲基丙烯酸甲酯基pH敏感聚合物载体控制卡培他滨的递送, Int. J. Biol. Macromol., 2023, DOI: 10.1016/j.ijbiomac.2023.127032
  5. 从大麻花中回收大麻素的绿色方法：pH控制的水浸出, Separation and Purification Technology, Available online 7 August 2023, 124754，DOI: 10.1016/j.seppur.2023.124754
  6. 山苍子木脂素与扭曲血红细胞磷酸甲基转移酶复合物的分子相互作用分析, Veterinary Parasitology, 2023, 1, 110001
  7. 具有潜在模块化平面手性的苯并环庚烯类药物的立体化学实验室评价, European Journal of Organic Chemistry, 2023, DOI: 10.1002/ejoc.202300568
  8. Cyrene——药物清洁有害溶剂的一种环保的替代物, Sustainable Chemistry and Pharmacy, 2022, DOI: 10.1016/j.scp.2023.101149
  9. 石墨烯片的共价功能化用于质粒 DNA 递送(RSC adv. 2023)
  10. 丝氨酸蛋白酶的肽键断裂机制(Physical Chemistry Chemical Physics 2023)
  11. 黄酮和槲皮素的拉曼主动振动：构象和氢键对指纹模式的影响(J. Phys. Chem. A 2023)
  12. 偶氮基氨基酸用于螺旋肽的光控制(Bioconjugate Chem. 2023)
  13. 一系列新的生物活性Mo(V)2O2S2基氨基硫脲配合物：溶液和DFT研究以及抗真菌和抗氧化活性, Journal of Inorganic Biochemistry, 2023, DOI: 10.1016/j.jinorgbio.2023.112258
  14. 一种光活化抗癌药物的体内亲金属自组装, Nature Chemistry, 2023, DOI: 10.1038/s41557-023-01199-w
  15. Mechanistic origins of methyl-driven Overhauser DNP, J. Chem. Phys. 2023, 158, 154201
  16. CueR蛋白金属位点 Cd(II) 模型复合物中电场梯度的计算, Physical Chemistry Chemical Physics, 2023, DOI: 10.1039/D2CP05574K
  17. 银基配位聚合物与姜黄素的偶联：无机聚合物共晶的一个新案例, Cryst. Growth Des. 2023, DOI: 10.1021/acs.cgd.3c00042
  18. 庚烷-甲苯-DMF/DEG-KSCN液液平衡体系的COSMO研究(Ind. Eng. Chem. Res. 2021)
  19. 两种新型对称叠氮席夫碱的合成、光谱、晶体、DFT、分子对接和体外胆碱酯酶抑制评价(Journal of Molecular Structure 2023)
  20. 复杂环境中系统的紫外共振拉曼光谱：多尺度模型在DNA中的应用(J. Chem. Inf. Model. 2023)

2022

  1. 一种用于大麻素模拟回收的高效液-液溶剂萃取新工艺(Separation and Purification Technology 2022)
  2. N-terminal β-strand in YAP is critical for stronger binding to Scalloped relative to TEAD transcription factor(Protein Science 2022)
  3. 超声激发替莫唑胺声致敏诱导胶质母细胞瘤坏死(Cancer Letters 2022)
  4. 用于同时成像、跟踪和靶向光动力治疗的硫酮衍生苝二亚胺及其生物共轭(JACS 2022)
  5. 新型咪唑基共晶溶剂理化性质的实验和理论研究(J MOL GRAPH MODEL 2022)
  6. 阿斯利康：药物工艺开发中溶解度预测模型的评估(Cryst. Growth Des. 2022)
  7. In the Chalcogenoxide Elimination Panorama: Systematic Insight into a Key Reaction(J. Org. Chem. 2022)
  8. 基于ReaxFF的分子动力学模拟血浆中OH自由基与癌细胞线粒体中琥珀酸脱氢酶之间的相互作用(Plasma Processes and Polymers 2022)
  9. 使用共晶溶剂从黄褐藻中提取岩藻黄质—COSMO-RS筛选与实验验证(Journal of Environmental Chemical Engineering 2022)
  10. 与抗弓形虫金属药物相关的新配合物的开发、结构、光谱和计算研究(Journal of Molecular Structure 2022)
  11. 酮甾体异构酶的键束分析(chemrxiv)
  12. 功能性、芳香性和氟化氨基硫脲：结构和微波辐射下对镓-68活性(ACS Omega 2022)
  13. Arene Ru(II) Complexes with Difluorinated Ligands Act as Potential Inducers of S-Phase Arrest via the Stabilization of c-myc G-Quadruplex DNA(Molecules 2022)
  14. 带有N-杂环卡宾配体的茚基和钯酸烯丙酯配合物：一类易于获得的新型抗癌候选药物(Euro. J. Inorg. Chem.)
  15. 抗肿瘤剂电子结构的量子化学研究：Au III L + (L = 卟啉，四苯基卟啉)(COMPUT THEOR CHEM 2022)
  16. 表观遗传蛋白质对三甲基赖氨酸膦类似物的读取和清除(Comm. Chem. 2022)
  17. Germacrane-type sesquiterpenoids from Illicium lanceolatum(Tetrahedron 2022)
  18. 基于2019冠状病毒疾病的希夫碱键序研究及基于COD的19分子活性理论研究：基于DFT和分子对接分析的分子动力学(Chem. Phys. Lett. 2022)
  19. }B-DNA结构和稳定性：核苷酸组成和顺序的作用(ChemistryOpen 2022)
  20. 非织造聚丙烯-丁腈橡胶共混物的实验和模拟研究：将医用口罩回收到工程产品中(ACS Omega 2022)
  21. ‎近红外荧光不对称aza-BODIPYs：合成、光物理和TD-DFT计算‎(Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2022)
  22. 生物质衍生物选择性转化为D-乳酸的低聚物优先机制(CHEM ENG J 2022)

2021

  1. 溶剂萃取工艺在制药工业中应用的溶剂损失研究(Chemical Engineering Science)
  2. 两种抗生素（阿莫西林和甲硝唑）的水热解构(Journal of Cleaner Production 2021)
  3. Predicted structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid(New J. Chem. 2021)
  4. 制药废料中两种激素（肾上腺素和孕酮）的亚临界水热解构(J SUPERCRIT FLUID 2021)
  5. 药物废物中局麻药（布比卡因和利多卡因）的水热解构(J ENVIRON ENG 2021)
  6. Two Erythrina alkaloids and three diarylpropanoids from Erythrina velutina(Tetrahedron 2021)
  7. 根据基于结构的量子化学计算，SARS冠状病毒刺突蛋白可以在生理体液中竞争电解质(COMPUT THEOR CHEM 2021)
  8. Influence of still design and modelling of the behaviour of volatile terpenes in an artificial model gin(Food and Bioproducts Processing 2021)
  9. Spectral Tuning of 11-cis retinal in conjugation with Au14 cluster and concomitant effect on isomerization: a theoretical outlook(Journal of Photochemistry and Photobiology 2021)
  10. 碳纳米管和氮化硼纳米管作为抗癌药物载体的表面吸附环唑替尼：COSMO-RS和DFT分子研究(Journal of Molecular Liquids 2021)
  11. 甲基汞中毒机理的第一性原理研究(2021)
  12. 以SERT配体氟西汀和氟伏沙明为例，通过引入卤素原子调节已知药物的活性(European Journal of Medicinal Chemistry 2021)
  13. 聚乙烯醇与氨基苯甲酸衍生物钴（Ⅱ）配合物制备CoO纳米粒子及其抗菌活性研究(The Scientific World Journal 2021)
  14. 稀土金属离子对微波加热生物质制备乳酸催化性能的研究(Chemical Engineering Journal 2021)
  15. 新型双酰胺的合成、表征、抗氧化、DNA结合及密度泛函研究(Journal of Molecular Structure 2021)
  16. 四吡啶抗癌Au(Ⅲ)配合物中的滚动环金属化与氮配位：对蛋白质相互作用和毒性的影响(JACS Au 2021)
  17. DNA碱基与核苷酸自由基超精细相互作用的密度泛函理论研究(J. Phys. Soc. Jpn. 2021)
  18. 生姜及其组合生物活性的理论研究：抗氧化活性综述(Structural Chemistry 2021)
  19. 链脲佐菌素（STZ）插入DNA碱基对的计算研究(Journal of Molecular Modeling 2021)
  20. 侧链胺配体在氢化酶模型体系中的开关位点反应性(ACS Omega 2021)
  21. 中性、多阳离子和多阴离子功能金属卟啉结合物的结构研究、细胞成像和放射性标记(Bioconjugate Chem. 2021)
  22. Meteloxetin (1) Novel Phenolic Amino-Oxetane Cholinesterase Inhibitors from Datura metel Linn and First-Principle Investigations(Arabian Journal for Science and Engineering 2021)
  23. 银、金、铂纳米粒子包覆羟基氯喹的第一性原理模拟(Sci. Rep. 2021)

2020

  1. 锕-225放射治疗用大环螯合剂的计算机辅助设计(Inorganic Chemistry 2020)
  2. 细菌细胞色素c氧化酶中电子和质子的耦合传输:DFT计算性质与结构和光谱的比较(Chemistry Chemical Physics 2020)
  3. 直接连接金属卟啉：对生物启发材料的探索(materials advances)
  4. COVID-19和计算机辅助虚拟筛选SARS-CoV-2治疗药物的最新进展(Methods in Pharmacology and Toxicology 2020)
  5. Binding properties of cucurbit [7] uril to neutral and protonated amino acids: A theoretical study(International Journal of Quantum Chemistry 2020)
  6. 铼配合物作为壁细胞（酵母和细菌）潜在荧光团的探索：光物理、生物相容性和共焦显微镜(Dyes and Pigments 2020)
  7. 理解多层鸟嘌呤四链DNA的碱金属阳离子亲和力(Phys. Chem. Chem. Phys., 2020)
  8. 香豆红酮作为抗菌和碳酸酐酶抑制剂的实验和第一性原理方法(Zeitschrift für Naturforschung C 2020)
  9. 高稳定性银（I）配合物与含硫化臂的环烯基配体：向银-111标记放射性药物迈进的一步(Inorganic Chemistry 2020)
  10. 抗坏血酸和橙皮苷如何提高肉桂的生物活性：理论研究(Structural Chemistry 2020)
  11. Quantum chemical, experimental exploration of biological activity and inhibitory potential of new cytotoxic kochiosides from Kochia prostrata (L.) Schrad(J THEOR COMPUT CHEM 2020)
  12. Antidiabetic functionality of Vitex negundo L. leaves based on UHPLC-QTOF-MS/MS based bioactives profiling and molecular docking insights(Industrial Crops and Products 2020)
  13. Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy(J. Med. Chem. 2020)
  14. Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design(J. Chem. Inf. Model. 2020)
  15. 1,3-Dipolar cycloaddition, HPLC enantioseparation and docking studies of saccharin/isoxazole and saccharin/isoxazoline derivatives as selective carbonic anhydrase IX and XII inhibitors(J. Med. Chem. 2020)

2019

  1. Coordinative unsaturated CuI entities are crucial intermediates governing cell internalization of copper. A combined experimental ESI-MS and DFT study(Metallomics 2019)
  2. Combinatorial Designing of Novel Lead Molecules Towards the Putative Drug Targets of Extreme Drug-Resistant Mycobacterium tuberculosis: A Future Insight for Molecular Medicine(Essentials of Bioinformatics, 2019)
  3. Computational Methodologies for Exploring Nano-engineered Materials (Nanoengineering Materials for Biomedical Uses (2019)
  4. Synthesis, molecular properties, anti-inflammatory and anticancer activities of novel 3-hydroxyflavone derivatives