JOURNAL OF MOLECULAR STRUCTURE
·
2024
·
IF 4
Yumeng Zhai,Jinkang Ma,Xinran Liu,Fanghao Xuan,Kaiwen Hu,Shoubo Wang,Xiaoyu Feng,Lifeng Cao,Bing Teng
Two new crystals were designed and obtained: the chalcone derivative HMMP (1-(2‑hydroxy-4-methoxyphenyl)-3-(4-(methylthio)phenyl)prop‑2-en-1-one) and the flavanone derivative 7M4MC (7‑methoxy-2-(4-(methylthio)phenyl)chroman-4-one). Yellow bulk 7M4MC single crystal with dimensions of 3 × 2 × 1 mm 3 and orange-yellow needle-like HMMP single crystal were grown by solution evaporation. 7M4MC crystal belongs to the P 2 1 space group of the monoclinic structure, which has a non-centrosymmetric structure. HMMP crystal monoclinic, belongs to the P 2 1 /m space group with a centrosymmetric structure. In the 7M4MC molecule, the methoxy and methylthio groups act as electron donors (D) and the carbonyl group acts as an electron acceptor (A), forming a d -π-A-π-D structure with an electron gradient. 7M4MC exhibits a high degree of second-harmonic generation intensity (11 × KDP), a broad transmission range (600–1600 nm, >88 %), an elevated optical energy bandgap ( E g = 2.57 eV), high thermal stability ( T m = 105 °C) and excellent dielectric properties ( ε r ≈ 2.1). This work not only provides two new crystals but also offers a viable molecular design option by changing the degree of intramolecular distortion by altering the backbone structure.
研究领域:
材料科学
·
光学
·
晶体工程
✓ 已验证
DOI
高影响因子
Journal of Materials Chemistry B
·
2018
·Vol. 6
·期 21
·3579-3585
·
IF 4.776
Yue Zhai,Xue Bai,Jinyang Zhu,Xueke Sun,Gencai Pan,Biao Dong,Lin Xu,Wen Xu,Shuang Zhang,Hongwei Song
Drug release systems with fluorescence detection have emerged as a potential application for the biological area of diagnosis and therapy. Carbon dots (CDs) are a promising fluorescence probe for application in a drug release system due to their excellent biocompatibility, low toxicity, chemical inertness, and non-blinking fluorescence emission. Herein, we developed a composite nanocarrier based on fluorescent CDs and polyvinylpyrrolidone (PVP) through an electrospinning technology. The as-prepared PVP/CD–ketoprofen (PVP/CD–KET) composite nanofiber presents bright blue-light fluorescence with a photoluminescence quantum yield (QY) of 65.7% and was utilized for loading a water-insoluble drug and moreover for monitoring the drug release process. In vitro tests indicate that the photoluminescence emission intensity of the CDs and the cumulative amount of KET released from the PVP/CD–KET composite nanofiber gradually increase with the release time. Furthermore, the emission intensity of the CDs as a function of the cumulative released amount of KET can be summarized by a power function. The correlation between the emission intensity of CDs and drug release amount can be potentially used to monitor the drug release process.
研究领域:
生物医学工程
·
材料科学
·
药学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2015
·
IF 2.337
Jun Mei,Jianyong Mao,Zhirong Chen,Shenfeng Yuan,Haoran Li,Hong Yin
The aim of this paper is to explore the reason for the catalyst-free phenomenon of synthesizing 4-hydroxy-2-butanone from formaldehyde and acetone under supercritical conditions and in high-temperature liquid-phase. Experiments were conducted in a tubular flow-type reactor at temperatures between 230 and 270 °C for residence times between 0.5 and 8 min. Under these conditions, a small amount of formic acid appeared via noncatalytic self-disproportionation of formaldehyde. The generated formic acid proved to play a role as catalyst in main reactions. A mechanism-based detailed chemical kinetics model for main reactions was suggested to assess the effect of temperature. This model applied well both under supercritical conditions and in high-temperature liquid-phase. The activation energies for forming and dehydration of 4-hydroxy-2-butanone were 97.5±3.5 kJ/mol and 120.6±5.8 kJ/mol, respectively.
研究领域:
化学工程
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
International Journal of Environmental Research and Public Health
·
2017
·Vol. 14
·期 11
·1414
·
IF 2.101
Yang Du,Wen-Qian Wang,Zhou-Tao Pei,Fahmi Ahmad,Rou-Rou Xu,Yi-Min Zhang,Li-Wei Sun
Ultraviolet (UV)-absorbing chemicals (UV filters) are used in personal care products for the protection of human skin and hair from damage by UV radiation. Although these substances are released into the environment in the production and consumption processes, little is known about their ecotoxicology effects. The acute toxicity and potential ecological risk of UV filters benzophenone-3 (BP-3) and benzophenone-4 (BP-4) onChlorella vulgaris,Daphnia magna, andBrachydanio reriowere analyzed in the present study. The EC50values (96 h) of BP-3 and BP-4 onC. vulgariswere 2.98 and 201.00 mg/L, respectively. The 48 h-LC50of BP-3 and BP-4 onD. magnawere 1.09 and 47.47 mg/L, respectively. The 96 h-LC50of BP-3 and BP-4 onB. reriowere 3.89 and 633.00 mg/L, respectively. The toxicity of a mixture of BP-3 and BP-4 onC. vulgaris,D. magna, andB. rerioall showed antagonistic effects. The induced predicted no-effect concentrations of BP-3 and BP-4 by the assessment factor method were 1.80 × 10−3and 0.47 mg/L, respectively, by assessment factor (AF) method, which were both lower than the concentrations detected in the environment at present, verifying that BP-3 and BP-4 remain low-risk chemicals to the aquatic ecosystem.Keywords:benzophenone-3;benzophenone-4;UV filters;acute toxicity;ecological risk assessment
研究领域:
环境科学
·
毒理学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Additive Manufacturing
·
2022
·
IF 11.632
Qinfei Xu,Wenhan Xu,Yang Yang,Xin Yin,Chenyi Zhou,Jinxuan Han,Xuefeng Li,Yingshuang Shang,Haibo Zhang
3D printed poly (ether ether ketone) (PEEK) parts have attracted considerable attention in the automotive, medical, and aerospace fields in the past two decades. However, the major obstacle to its further application is weak interlayer strength and severe mechanical anisotropy. Herein, amorphous poly (aryl ether ketone) (aPAEK) was designed as an interlayer reinforcement modifier to strengthen the interlayer strength and reduce mechanical anisotropy of 3D printed PEEK parts. By introducing 7 wt% aPAEK in PEEK filaments, the interlayer strength in 3D printed parts increased 130% from pristine PEEK to aPAEK/PEEK blends. The mechanical anisotropy in the XY plane was reduced to 1.1%, and its X-axis and Y-axis tensile strength still reached 89.2 ± 3.3 MPa and 88.1 ± 4.1 MPa, respectively. We demonstrate that these performance enhancements were due to the diffusion and entanglement of aPAEK between the layers. These remarkable results significantly improve the comprehensive mechanical properties of 3D printed PEEK parts, and expand its high-performance applications. This work also yields new insight into the development strategy of additive manufacturing materials by blending.
研究领域:
材料科学
·
增材制造
·
机械工程
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING COMMUNICATIONS
·
2023
·
IF 2.5
Jian-Lei Qi,Qin-Qin Xu,Jian-Fei Sun,Dan Zhou,Jian-Zhong Yin
Due to its dual gas- and liquid-like properties, supercritical carbon dioxide (scCO2) is considered an excellent solvent for dissolving precursors and penetrating nanoscale pores. After subsequent calcination, uniformly dispersed metal or metal oxide nanoparticles or nanowires can be obtained. Organometallic salts are commonly used precursors in this method because they usually have high solubility in scCO2. Therefore, solubility data are essential for the controllable synthesis of such nanocomposites. This work establishes a facile and accessible method for measuring the solubility of organic solids in scCO2. The solubilities of copper acetylacetonate and cobalt acetylacetonate were obtained at temperatures of 313–333 K and pressures of 11–24 MPa. And the solubilities were within 2.3 × 10−2 to 14.1 × 10−2 g/L for Cu(acac)2 and 6.9 × 10−2 to 13.4 × 10−2 g/L for Co(acac)2. The experimental data were fitted to the semi-empirical model with the AARD values of 4.58% and 2.14% for Cu(acac)2 and Co(acac)2, respectively, and the obtained equations could be used to predict solubility of the same systems in the experimental range.
研究领域:
化学工程
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
·
2019
·Vol. 103
·期 15
·6119-6128
·
IF 3.67
Zhang Wenhe,Zhu Tianhui,Li Hengyu,Qin Fengyu,Zhang Feiting,Zhang Rui,Jia Xian,Qin Bin,You Song
Biocatalytic reduction catalyzed by aldo-keto reductases (AKRs) is a valuable approach for asymmetric synthesis of chiral alcohols. In this study, four novel aldo-keto reductases with significant activity and stereoselectivity toward a variety of α-keto esters and halogen-substituted acetophenones were identified by genome mining. Through analysis of the crystal structure and multiple-sequence alignment of the starting AKR YvgN from Bacillus subtilis , residues F25 and W113 were proposed as the key positions that might control the stereoselectivity of YvgN. F25S and F25S/W113F variants of YvgN were able to improve its activity and stereoselectivity toward some α-keto ester compounds and halogen-substituted acetophenone derivatives. In addition, similar enhancement of catalytic activity and stereoselectivity was also found in the other three AKRs with corresponding mutations of starting YvgN.
研究领域:
生物化学
·
生物技术
·
酶学
✓ 已验证
DOI
PubMed
高影响因子
JOURNAL OF MATERIALS SCIENCE
·
2022
·Vol. 57
·期 40
·18980-18992
·
IF 4.682
Li Longhui,Xiong Ruoyu,Wang Xuyang,Zhou Mengyuan,Sun Shuang,Shen Guancheng,Song Lan,Zhang Yun,Zhou Huamin
The separators with excellent thermal stability and electrolyte wettability are pivotal for ensuring the safety and performance of lithium-ion batteries (LIBs). Poly (ether ether ketone) (PEEK) is a potential separator material that meets these criteria. However, the poor solubility and high melting temperature of PEEK limit its practical production and application. Herein, we report a safe and convenient strategy to fabricate lithiated poly (ether ether ketone) (LPEEK) separators via lithiation of PEEK and thermally induced phase separation below the melting point. And the pore structure of LPEEK separators can be regulated by the amount of polyvinylpyrrolidone. Compared with commercial polypropylene (PP) separators and other PEEK separators, our LPEEK separators exhibit excellent thermal stability (LPEEK, almost no change at 200 °C; PP, shrink 4.4% at 100 °C) and electrolyte wettability (electrolyte contact angle: LPEEK, 0°; PP, 37.9°). Meanwhile, the LPEEK separators can still be used normally after 200 °C high-temperature treatment and are promising candidates for the LIB separators used at high temperatures. The proposed method holds promise for the industrial production of PEEK separators. Graphical abstract
研究领域:
材料科学
·
电化学
·
电池技术
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY
·
2023
·
IF 4.1
Mengyun Wang,Yang Yu,Yunbing Tang,Chengshuang Pan,Qianjin Fei,Zhiyan Hu,Huitao Li,Yang Zhu,Yiyan Wang,Ren-shan Ge
Benzophenone (BP) ultraviolet (UV) -filters have been widely used to prevent adverse effects of UV. Whether they can disrupt gonadal steroidogenesis remains unclear. Gonadal 3β-hydroxysteroid dehydrogenases (3β-HSD) catalyse the conversion of pregnenolone to progesterone . This study explored the effect of 12 BPs on human, rat, and mouse 3β-HSD isoforms , and analysed the structure-activity relationship (SAR) and underlying mechanisms. The inhibitory potency was BP-1 (IC 50 , 5.66 ± 0.95 μM) > BP-2 (5.84 ± 2.22 μM) > BP-6 (185.8 ± 115.2 μM) > BP3-BP12 on human KGN 3β-HSD2, BP-2 (5.90 ± 1.02 μM) > BP-1 (7.55 ± 1.26 μM) > BP3-B12 on rat testicular 3β-HSD1, and BP-1 (15.04 ± 5.20 μM) > BP-2 (22.64 ± 11.81 μM) > BP-6（125.1 ± 34.65 μM）> BP-7 (161.1 ± 102.4 μM) > other BPs on mouse testicular 3β-HSD6. BP-1 is a mixed inhibitor of human, rat, and mouse 3β-HSDs, and BP-2 is a mixed inhibitor of human and rat 3β-HSDs and a noncompetitive inhibitor of mouse 3β-HSD6. 4-Hydroxyl substitution in the benzene ring plays a key role in enhancing potency of inhibiting human, rat, and mouse gonadal 3β-HSDs. BP-1 and BP-2 can penetrate human KGN cells to inhibit progesterone secretion at ≥ 10 μM. Docking analysis revealed that the 4-hydroxyl group of BP-1 and BP-2 forms hydrogen bonds with residue Ser123 of human 3β-HSD2 and residue Asp127 of rat 3β-HSD1. In conclusion, this study demonstrates that BP-1 and BP-2 are the most potent inhibitors of human, rat, and mouse gonadal 3β-HSDs and that there is a significant SAR difference.
研究领域:
内分泌学
·
毒理学
·
药理学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2023
·
IF 8.6
Guoyang Zhang,Jia-Jia Zhao,Shouyun Yu,Shijie Wei,Hongcen Zheng,Galina Matafonova,Shujuan Zhang
Acetylacetone (AA), which has two tautomers (diketo and enol), has been found to be a potent photo-activator for wastewater treatment. However, the crucial structural characteristics in the photo-activity remained unclear. Herein, the performance of 16 AA derivatives and structural analogues (AAs) was extensively evaluated for a real dyeing wastewater and a model dye solution under UV irradiation. The results indicate that the straight-chain aliphatic 1,3-diketone structure was crucial in the high-rate photobleaching. Photo-induced direct electron transfer by enolic AAs and indirect electron transfer with free radicals generated from the cleavage of ketone AAs were the two main mechanisms. The substituents affect the keto-enol tautomerization and the charge population, thereby influencing the photochemical activity of AAs. Electron-donating groups (e.g., -CH 3 , -(CH 3 ) 2 , -CH 2 CH 3 ) at the central carbon in AAs would increase the content of the diketone form and promote the generation of organic radicals from α -cleavage. By contrast, the presence of electron-withdrawing groups (such as -Cl, -(F) 3 , and -C 2 H 4 Br) might lead to the hydrolysis or hydration of AAs, and consequently depressed the photobleaching rate. The results here are valuable for the design of more efficient and eco-friendlier photo-activators for environmental remediation based on diketone photochemistry.
研究领域:
环境科学
·
化学
·
废水处理
·
光化学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL RESEARCH
·
2023
·
IF 1.4
Bin Gao,Yanhua Wang
The selective hydrogenation of chalcone to dihydrochalcone under atmospheric hydrogen pressure is investigated using a thermoregulated phase-transfer ruthenium nanocatalyst, representing the first ruthenium nanocatalyst used for this reaction. Under the optimal conditions, the conversion of chalcone into dihydrochalcone and the selectivity are 98% and >99%, respectively. The ruthenium catalyst can be easily separated from the product and recycled three times without any decrease in the conversion or selectivity. The turnover frequency is higher than that of a reported ruthenium complex catalyst. The thermoregulated phase-transfer ruthenium nanocatalyst is also applied for the atmospheric hydrogenation of other α,β-unsaturated ketones.
研究领域:
催化
·
有机化学
·
纳米技术
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
·
2024
·
IF 2.7
Iqra Saleem Naz Babari,Muhammad Islam,Hamid Saeed,Humaira Nadeem,Fariha Imtiaz,Awais Ali,Nusrat Shafiq,Abdulaziz Alamri,Rabia Zahid,Imran Ahmad
Heterocyclic compounds with oxazole and imidazole rings in their structure have disclosed momentous biological aptitudes. Taking into account their superlative attributes, the present study was designed to introduce a new synthetic scheme to make new derivatives with tremendous futuristic pharmacological potentialities. Series of Oxazolones were synthesized by using substituted benzaldehyde with benzyl halides to produce respective benzaldehyde derivatives 1 (a–d) which further reacted with hippuric acid to yield oxazolones 2 (a–e). Newly synthesized oxazolones then reacted with 4-chloroaniline to yield corresponding imidazolones 3 (a–e). All the compounds were characterized by using FTIR and NMR spectroscopic techniques. Docking studies of Compounds were conducted using AutoDock Vina and analyzed with PYMOL. All synthesized oxazolone and imidazolone derivatives exhibited antioxidant potential, demonstrated by their IC50 values compared to ascorbic acid standard. Oxazolone derivatives (2a–2e) exhibited good acetyl cholinesterase inhibitory potential whereas Imidazolone series did not show significant inhibition as shown by their IC50 values compared to donepezil as a standard. Docking studies of all compounds against acetylcholinesterase demonstrated favorable binding affinity, indicating their potential for further in-vivo studies. It is notable that novel compounds of both oxazolones and Imidazolone series exhibited antioxidant potential with maximum percentage inhibition of 75.9 (IC50 12.9 ± 0.0573 µM/mL) by compound 2d while compound 2a showed AChE inhibitory potential with maximum %age inhibition of 75.49 (IC50 7.8 ± 0.0218 µM/mL).Communicated by Ramaswamy H. Sarma
研究领域:
药物化学
·
药理学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）