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A calculation with GPU quantum chemical software on Silicon-Phthalocyanine-Cored Fullerene dendrimers

华东六省一市生物化学与分子生物学学会2006年学术交流会

作者： Cheng Yiyun (Hefei National Laboratory for Physical Sciences at Microscale, and School of Life Science, University of Science and Technology of ChinaHefei, Anhui 230026, People’s Republic of China)

An anti-cancer drug must be able to find out a cancer cell from a large number of normal cells found in the body then provide its toxic agent to kill the cancer cell. However, single small molecules function poorly at these tasks, thereby requiring the use of targeting therapy in clinical practices. In this present study, we offer a list of functional dendrimers with a high drug payload and targeting agents to solve this challenging problem. dendrimers are perfectly designed macromolecules with well-defined size and molecular weight or shape. They have a large number of functional terminal groups on the outer shell comparing with conventional macromolecule which responsible for high solubility or reactivity. Also, dendrimers possess empty internal hydrophobic cavities, which make them suitable for cancer drug delivery systems. Up to now, we have already investigated the potential use of dendrimers as carriers of hydrophobic drugs including Non-Steroidal Anti-Inflammatory Drugs, Anti-bacterial agents, Anti-leukemic drugs, Anti-cancer drugs, Antiepileptic drugs. Different types of functional dendrimers conjugate with targeting agents, imaging agents or toxic agents were synthesized and characterized. We are now on the process of evaluating different targeting agents on their targeting efficiency. Among which, folic acid receptor-mediated tumor targeting have already shown excellent targeting ability. Furthermore, biotin-avidin mediated liver targeting;vitamin and sugar derivates-mediated many tumors targeting;lectin-mediated epithelia, lymphatic or liver targeting;antibody mediated tumor specific surface antigen targeting and some peptides, insulin or HSA linked dendrimers for liver targeting are also under investigation. The results we obtained showed that dendrimers could offer the possibilities in the biomedical application field. They are suitable nano-platforms for cancer targeting for both therapy and diagnosis.

关键词： dendrimers cancer targeting cancer diagnosis targeting efficiency

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A calculation with GPU quantum chemical software on Silicon-...

Water Soluble Polyphenylenepyridyl *** ctrolyte Complexes Formed by DNA and dendrimers

第十一届全国计算（机）化学学术会议

作者：于建国 College of Chemistry Beijing Normal University Beijing 100875CHINA

＜正＞The GPU quantum chemical software,TeraChem,was used to calculate the title compound, Gl - G4（SiPc-nC60;n=2（G1）,4（G2）,8（G3）,and 16（G4））.The geometries of the series of dendrimers with large size（The number of atoms of the system is 241,453,877 or 1725, respectively） were optimized with MOPAC MOZYME algorithm,and single point calculations （HF/3-21G） were processed with *** TeraChem testing calculations show the power of GPU quantum chemical software,and pointed a tendency of quantum chemical calculations tomorrow.

关键词： GPU TeraChem dendrimers

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复旦学报（自然科学版） 2007年第5期46卷 742-页

作者： Z.Shifrena N.Kuchkina A.Rusanov V.Izumrudov K.Muellen A.N.Nesmeyanov Institute of Organoelement Compounds RAS Moscow 119991Russia Polymer Chemistry Department Moscow State UniversityMoscow 119991 Russia Max Planck Institute for Polymer Research

1 Results Recently[1] we synthesized rigid polypyridylphenylene dendrimers (PPD) of different generations. The rigidity endows the dendrimers with shape persistence and well ordered 3D structure that allows one to control the arrangement of functional (pyridine) groups in the molecule. The arrangement can be freely varied from practically uniform distribution through the molecule to a pronounced localization either on the periphery or in the interior of the dendrimer. The desirable distribution can be r...

关键词： dendrimers interpolyelectrolyte complexes DNA fluorescence quenching dynamic light scattering

Dithienylethene metallodendrimers with high photochromic efficiency

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Chinese Chemical Letters 2022年第3期33卷 1613-1618页

作者： Yuxuan Wang Qifeng Zhou Xiaoxiao He Ying Zhang Hongwei Tan Jianhua Xu Cuihong Wang Wei Wang Xiping Luo Jinquan Chen Lin Xu Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China State Key Laboratory of Precision Spectroscopy East China Normal UniversityShanghai 200241China Zhejiang Provincial Key Laboratory of Chemical Utilization of Forestry Biomass Department of ChemistryZhejiang A&F UniversityHangzhou 311300China College of Chemistry Beijing Normal UniversityBeijing 100050China

It has been challenging to achieve multi-photochromic systems without affecting the individual photoswitching properties of the constituent units. Herein, we present the design and synthesis of a new family of platinum-acetylide dendrimers containing up to twenty-one photochromic dithienylethene(DTE)units that exhibit both high photochromic efficiency and individual switching properties. Upon irradiation with ultraviolet(UV) and visible(vis) light, the resultant metallodendrimers display high conversion yield and good fatigue resistance. More interestingly, cyclization-cycloreversion kinetics revealed that the photochromic property of each DTE unit in these metallodendrimers is unaffected by its neighbor and the full ring-closure of up to twenty-one DTE units in one single dendrimer has been achieved.

关键词： Photochromic compounds Stimulus response dendrimers Platinum-acetylide complexes Dithienylethene

Reversible isomerization of donor-acceptor Stenhouse adduct derivatives in water through dendritic confinement

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Science China Chemistry 2024年第5期67卷 1636-1646页

作者： Jiaxing Zhang Qingyun Zhao Xinyan Su Afang Zhang Wen Li International Joint Laboratory of Biomimetic and Smart Polymers School of Materials Science and EngineeringShanghai UniversityShanghai 200444China

Modulating reversible isomerization of hydrophobic dyes in aqueous solutions is greatly desired. Here we report on reversible isomerization of solvatochromic donor-acceptor Stenhouse adducts(DASAs) in water through the confinement from dendritic oligoethylene glycols(OEGs). Dendronization of DASAs with dendritic OEGs affords them characteristic thermoresponsiveness. These dendronized DASAs spontaneously isomerize in water from hydrophobic linear state into hydrophilic cyclic state at room temperature due to the strong hydration. However, hydrophobic microenvironment through thermally dehydration and collapse of the dendritic OEGs at elevated temperatures confines hydration of the DASA moieties and mediates their interactions with the collapsed hydrophobic OEG domains, affording their isomerization recovery in water efficiently from the hydrophilic cyclic state into the hydrophobic linear state. The confinement-mediated reversible isomerization of DASA moieties in water can be repeated through alternative photo-irradiation and thermal dehydrations, exhibiting excellent fatigue resistance.

关键词： dendrimers donor-acceptor Stenhouse adducts isomerization confinement thermoresponsiveness

Rational molecular design of efficient yellow-red dendrimer TADF for solution-processed OLEDs: a combined effect of substitution position and strength of the donors

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Science China Chemistry 2024年第5期67卷 1613-1623页

作者： Changfeng Si Dianming Sun Tomas Matulaitis David B.Cordes Alexandra M.Z.Slawin Eli Zysman-Colman Organic Semiconductor Centre EaStCHEM School of ChemistryUniversity of St AndrewsSt AndrewsKY169STUK

The development of high-performance solution-processed red organic light-emitting diodes(OLEDs) remains a challenge,particularly in terms of maintaining efficiency at high luminance. Here, we designed and synthesized four novel orange-red thermally activated delayed fluorescence(TADF) dendrimers that are solution-processable: 2GCz BP, 2DPACz BP, 2FBP2GCz and 2FBP2DPACz. We systematically investigated the effect of substitution position and strength of donors on the optoelectronic properties. The reverse intersystem crossing rate constant(kRISC) of the emitters having donors substituted at positions 11and 12 of the dibenzo[a,c]phenazine(BP) is more than 10-times faster than that of compounds substituted having donors substituted at positions 3 and 6. Compound 2DPACz BP, containing stronger donors than 2GCz BP, exhibits a red-shifted emission and smaller singlet-triplet energy splitting, ΔE_(ST), of 0.01 e V. The solution-processed OLED with 10 wt% 2DPACz BP doped in m CP emitted at 640 nm and showed a maximum external quantum efficiency(EQE_(max)) of 7.8%, which was effectively maintained out to a luminance of 1,000 cd m-2. Such a device's performance at relevant display luminance is among the highest for solution-processed red TADF OLEDs. The efficiency of the devices was improved significantly by using 4Cz IPN as an assistant dopant in a hyperfluorescence(HF) configuration, where the 2DPACz BP HF device shows an EQEmaxof 20.0% at λEL of 605 nm and remains high at 11.8% at a luminance of 1,000 cd m-2, which makes this device one of the highest efficiency orange-to-red HF SP-OLEDs to date.

关键词： thermally activated delayed fluorescence solution-processing red OLEDs dibenzo[a,c]phenazine dendrimers

Engineering nanoparticles for targeting rheumatoid arthritis： Past, present, and future trends

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Nano Research 2018年第9期11卷 4489-4506页

作者： Isabel Matos Oliveira Cristiana Goncalves Rui Lufs Reis Joaquim Miguel Oliveira B's Research Group - Biomatefials Biodegradables and Biomimetics Headquarters of the European Institute of Excellence on Tissue Engineering and Regenerative Medicine AvePark 4805-017 Barco Guimaraes Portugal ICVS/3B's-PTGovernment Associate Laboratory University of Minho Campus de Gualtar 4710-057 Braga Portugal The Discoveries Centre for Regenerative and Precision Medicine Headquarters at University of Minho Avepark 4805-017 Barco Guimaraes Portugal

Rheumatoid arthritis （RA） is a chronic inflammatory disease characterized by synovial joint inflammation and cartilage and bone tissue destruction. Although there exist some treatment strategies for RA, they are not completely safe and effective. Therefore, it is important to develop and test new drugs for RA that specifically target inflamed/swollen joints and simultaneously attenuate other possible damages to healthy tissues. Nanotechnology can be a good alternative to consider when envisioning predse medication for treating RA. Through the use of nanopartides, it is possible to increase bioavailability and bioactivity of therapeutics and enable selective targeting to damaged joints. Herein, recent studies using nanoparticles for the treatment of RA, namely with liposomes, polymeric nanoparticles, dendrimers, and metallic nanoparticles, have been reviewed. These therapeutic strategies have shown great promise in improving the treatment over that by traditional drugs. The results of these studies confirm that feasibility of the use of nanopartides is mainly due to their biocompatibility, low toxicity, controlled release, and selective drug delivery to inflamed tissues in animal RA models. Therefore, it is possible to claim that nanotechnology will, in the near future, play a crucial role in advanced treatments and patient-specific therapies for human diseases such as RA.

关键词： nanoparticles liposomes dendrimers rheumatoid arthritis

Apoptosis-enhanced ferroptosis therapy of pancreatic carcinoma through PAMAM dendrimer-iron(Ⅲ)complex-based plasmid delivery

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Science China Chemistry 2022年第4期65卷 778-788页

作者： Wenjing Ma Yue Gao Zhijun Ouyang Yu Fan Hongwei Yu Mengsi Zhan Han Wang Xiangyang Shi Mingwu Shen State Key Laboratory for Modification of Chemical Fibers and Polymer Materials Shanghai Engineering Research Center of Nano-Biomaterials and Regenerative MedicineCollege of ChemistryChemical Engineering and BiotechnologyDonghua UniversityShanghai 201620China Department of Radiology Shanghai General HospitalShanghai Jiao Tong University School of MedicineShanghai 200080China

The development of promising strategies to improve the treatment efficacy of pancreatic carcinoma still remains to be a challenging *** report here the development of a new dendrimer-based nanomedicine formulation to tackle pancreatic carcinoma through apoptosis-enhanced ferroptosis *** this article,G5 dendrimers were partially modified with a Fe(Ⅲ)chelator hydroxyquinoline-2-carboxylic acid(8-HQC)on their periphery,entrapped with gold nanoparticles(Au NPs)within their internal cavities,and chelated with Fe(Ⅲ).The thus created dendrimer-entrapped Au NPs(Fe-Au DENP-HQC)with an Au core size of 1.9 nm and 20.0 Fe(Ⅲ)ions complexed per dendrimer are stable,have a pH-dependent Fe(Ⅲ)release profile,and can generate reactive oxygen species under the tumor microenvironment(TME)and effectively compact plasmid DNA encoding p53 protein to form polyplexes with a hydrodynamic size of 143.9 nm and a surface potential of 33.6 *** show that cancer cells treated with the created Fe-Au DENP-HQC/p53 polyplexes can be more significantly inhibited through vector-mediated chemodynamic therapy(CDT)effect via Fe(Ⅲ)-induced Fenton reaction and the p53 gene delivery-boosted cell apoptosis and oxidative stress in the TME than single-mode CDT and gene *** investigations using a xenografted tumor model validated the effectiveness of apoptosis-enhanced ferropotosis therapy through the downregulation of GPX-4 and SLC7A11proteins,upregulation of p53 and PTEN proteins,as well as histological ***,the dendrimer nanoplatform enabled tumor fluorescence imaging through gene delivery-mediated enhanced green fluorescent protein *** Fe(Ⅲ)-complexed dendrimer vector system may be developed as a promising theranostic nanoplatform for ferroptosis or ferroptosis-based combination therapy of other cancer types.

关键词： dendrimers ferroptosis gene delivery pancreatic carcinoma fluorescence imaging

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POLYMER SCAFFOLDS BEARING AZOBENZENE-POTENTIAL FOR OPTICAL INFORMATION STORAGE

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Chinese Journal of Polymer Science 2001年第2期19卷 147-153页

作者： Sφren Hvilsted P.S.Ramanujam Danish Polymer Centre Chemical Engineering Department Technical University of Denmark DK-2800 Kgs. Lyngby DenmarkOptics and Fluid Dynamics Department Risφ National LaboratoryDK-4000 Roskilde Denmark

The fundamental optical storage mechanism of the laser light eddressable azobenzene moiety is briefly introduced.A modular and flexible synthesis design furnishes polyester matrices covalently integrating cyanoazobenzene in regularlyspaced side chains. Thin films of these materials are particularly well suited for holographic storape. Notable figures of meritsof liquid crystalline polyesters are response time to blue-green laser light of the order of nanoseconds, storage capacityexpressed as 5000 lines/mm, and high, permanent (almost nine years) diffraction efficiency of the order of 50% or greater,and erasability, The implications of the main chain nature for polyester morphology and for the permanency of the inducedanisotropy are discussed, The design and methods of preparation of other significantly different polymer scaffolds supportingcyanoazobenzene are elaborated. Oligopeptides always result in amorphous materials, whereas copolymethacrylates anddendritic or hyperbranched polyesters provide some materials that exhibit liquid crystallinity. However, none of these scaffolds affords materials that result in permanent anisotropy when exposed to interfering laser light.

关键词： Azobenzene side-chain polymers Copolymethacrylates dendrimers Holographic storage LC and amorphous polyesters Morphology Oligopeptides