Platinum containing compounds have shown antineoplastic potential, but their clinical applications have been limited by high toxicity. Ruthenium containing complexes have long been known to be well suited for biologic...Platinum containing compounds have shown antineoplastic potential, but their clinical applications have been limited by high toxicity. Ruthenium containing complexes have long been known to be well suited for biological applications, and have long been utilized as replacements to popular platinum based-drugs. Here, we report a novel series of ruthenium（ll） arene compounds bearing thiosemicarba- zone and isonicotinylhydrazone ligands with potent anticancer activity their structure activity relationships and apoptosis was studied. The cytotoxic activity of the new ruthenium（ll） arene compounds has been evaluated in several cell lines （Molt 4/C8, LI 210, CEM, HL60 and BEL7402）. Among them, ten complexes were found to be excellent in vitro growth inhibitory activity against various cell lines with IC50 in the sub-micromolar range.展开更多
Perfluorochemicals(PFCs)are emergent and persistent organic pollutants with widespread application.Their structural similarity and detection in serum raises substantial concerns regarding their toxicological effects.W...Perfluorochemicals(PFCs)are emergent and persistent organic pollutants with widespread application.Their structural similarity and detection in serum raises substantial concerns regarding their toxicological effects.While the endocrine-disrupting effects of PFCs are well-recognized,the structure−activity relationship with respect to vascular function has not been investigated yet.This study addresses this critical gap by investigating the impact of PFCs on endothelial cell function,a key determinant of cardiovascular health.Through a machine learning-based quantitative structure−activity relationship(QSAR)model,we analyzed 16 structural descriptors for 23 environ-mentally prevalent PFCs with respect to their binding affinities to endothelial cell receptors.The eXtreme Gradient Boosting(XGBoost)algorithm suggested short-chain PFCs with strong acid groups may as particularly detrimental to endothelial cells,a finding substantiated by subsequent cell culture experiments.We also integrated computational and experimental approaches,providing a detailed understanding of the structure−activity and dose−response relationships of PFCs.Furthermore,the population health risk assessment,linking in vitro adverse effect with in vivo exposure data,indicated differences in risks across countries due to the global shift in the fluoride industry;the entire Chinese population is at high risk,with risk varying by gender and industrialization level.This study not only elucidates the structure−activity relationship of PFCs on vascular function but also offers a strategic framework for managing toxic PFCs and proposing the development of safer alternatives.展开更多
Firstly discovered in 1980s,human immunodeficiency virus(HIV)continues to affect more and more people.However,there is no effective drug available for the therapy of HIV infection.Betulinic acid existing in various me...Firstly discovered in 1980s,human immunodeficiency virus(HIV)continues to affect more and more people.However,there is no effective drug available for the therapy of HIV infection.Betulinic acid existing in various medicinal herbs and fruits exhibits multiple biological effects,especially its outstanding anti-HIV activity,which has drawn the attentions of many pharmacists.Among the derivatives of betulinic acid,some compounds exhibited inhibitory activities at the nanomolar concentration,and have entered phase II clinical trials.This paper summarizes the current investigations on the anti-HIV activity of betulinic acid analogues,and provides valuable data for subsequent researches.展开更多
The biological activity against Staphylococcus aureus, and Eschericia coil were investigated implementing three series, the first series was l-phenyl-2-（4＇-X-phenyl）-4-（2,4-dichlorophenyl）-1,3-butadiene, where X ...The biological activity against Staphylococcus aureus, and Eschericia coil were investigated implementing three series, the first series was l-phenyl-2-（4＇-X-phenyl）-4-（2,4-dichlorophenyl）-1,3-butadiene, where X = H, CH3, OCH3, NH2, C1, F, NO2 and COOEt; the second was 3,4-dichlorochalcone series namely 3-（3,4-dichlorophenyl）-l-（4＇-X-phenyl）-2-propen-l-one, where X = H, CH3, OCH3, NH2, CI, F, NO2 and CN; and the third one was 2,4-dichlorochalcone series namely 3-（2,4-dichlorophenyl）-l- （4＇-X-phenyl）-2-propen-l-one, where X = H, CH3, OCH3, NH2, C1, F, NO2 and COOEt. MIC, MBC and the percentage of inhibition （activity） at 20 ~tg/mL, 15 μg/mL and 10μg/mL against Eschericia coli, and at 7.5 lag/mL, 5 μg/mL and 2.5 μg/mL against Staphylococcus aureus, were determined for each compound in the three series. Highest MIC activity against E. coli and S. aureus were given by 2,4-dichlorochalcone series. Butadiene series was similar in behavior to 2,4-dichlorochalcone series in MIC activity against S. aureus. Results of MBC revealed that compounds in the three series exerted high activity against both types of bacteria. Compounds substituted with nitro or nitril exhibited higher activity than other compounds in the three series. Percentage of inhibition of halogenated compounds （4＇-C1 and 4＇-F） was almost equal in every series. Compounds with substituents （4＇-H and 4＇-CH3） showed fluctuation in activity according to the nature of each series.展开更多
Peptides are functional active fragments of proteins which can provide nutrients needed for human growth and development,and they also have unique physiological activity characteristics relative to proteins.Bioactive ...Peptides are functional active fragments of proteins which can provide nutrients needed for human growth and development,and they also have unique physiological activity characteristics relative to proteins.Bioactive peptides contain a great deal of development potential.More specifically,food-derived bioactive peptides have the advantages of a wide variety of sources,unique structures,high efficiency and safety,so they have broad development prospects.This review provides an overview of the current advances regarding the preparation,functional characteristics,and structure–activity relationships of food-derived bioactive peptides.Moreover,the prospects for the future development and application of food-derived bioactive peptides are discussed.This review may provide a better understanding of foodderived bioactive peptides,and some constructive inspirations for further research and applications in the food industry.展开更多
Effects of carboxylic acid collector, benzohydroxamic acid (BHA), sodium hexametaphosphate (SHAP), sodium silicate, and oxalic acid on scheelite flotation were studied through flotation tests, quantum chemical calcula...Effects of carboxylic acid collector, benzohydroxamic acid (BHA), sodium hexametaphosphate (SHAP), sodium silicate, and oxalic acid on scheelite flotation were studied through flotation tests, quantum chemical calculation, and flotation solution computational chemistry. In terms of the calculation results, the relationship between chemical reactions occurring on the scheelite surface and molecular structures of the reagents were analyzed. The results show that BHA and carboxylic acid collectors interact with scheelite in different forms and the recovery of scheelite using sodium oleate as collector declines successively from SHAP, sodium silicate, to oxalic acid. Moreover, it is found that the performance of depressant in scheelite flotation is directly related to the group electronegativity, indicating that the latter is a dominant factor that determines the former. These findings will be helpful to the academic research communities of scheelite flotation.展开更多
A layered crustal block model of North China has been constructed based on large amount of data from seismic sounding carried out in recent two decades. Some deep fault zones, such as the Zhangjiakou.Penglai and Tanch...A layered crustal block model of North China has been constructed based on large amount of data from seismic sounding carried out in recent two decades. Some deep fault zones, such as the Zhangjiakou.Penglai and Tancheng-Lujiang fault zones, divide the upper crust of North China into three upper crustal terranes and nine bolcks. There are distinct differences in velocity and depth distributions, which reflects Cenozoic block faulting in North China in the process of formation of the deep structure. The upper crust shows the features of transition in isostatic adjustment. The existence of a low-velocity layer in the middle crust is characteristic of the crustal structure in North China. There seems to be an increase of rheology of the rocks in the lower crust and a persistence of stable regional stress field. The patterns of the Moho on two sides of the Yanshan-Taihang Mountains are different. The relief of the Moho around Beijing, Shijiazhuang and Guangrao where the deep faults join together shows a quadrantal distribution in some degree. The dynamic sources for seismic activity are the NE-SW horizontal compression and the diapirism of the upper mantle. The middle and upper crust, especially the layered block structure has the most significant effects on seismicity, and the occurrence of earthquakes is more closely related to them than to the Moho.展开更多
The novel Schiff base（E）-8-chloro-NA-（4-（dimethylamino）benzylidene）-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction.The co...The novel Schiff base（E）-8-chloro-NA-（4-（dimethylamino）benzylidene）-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction.The compound crystallizes in the monoclinic space group P2_1/c with a = 7.091（2）,b = 10.750（3）,c = 21.380（6） A,β = 96.299（6）°,V = 1619.7（8） A^3,Z = 4 and R = 0.0351.Theoretical calculation of the title compound was carried out with the B3LYP/6-31 G basis set.The frontier orbital energy and atomic net charges were discussed.It is found that the experimental data show good agreement with the calculated values.And the compound exhibits good antifungal activity against Stemphylium lycopersici（Enjoji） Yamamoto.展开更多
The title compound 8-chloro-3-（（4-chlorobenzyl）thio）-[1,2,4]triazolo[4,3-a]pyridine was prepared from 1-chloro-4-（chloromethyl）benzene and 8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3（2H）-thione in the presence o...The title compound 8-chloro-3-（（4-chlorobenzyl）thio）-[1,2,4]triazolo[4,3-a]pyridine was prepared from 1-chloro-4-（chloromethyl）benzene and 8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3（2H）-thione in the presence of Na OH, and its structure was determined by X-ray diffraction analysis. The crystal is of triclinic system, space group P1 with a = 6.8264（6）, b = 7.5890（4）, c = 13.0960（7） A, α = 93.447（4）, β = 98.772（6）, γ = 92.615（6）o, V = 668.26（8） A3, Z = 2, the final R = 0.035 and wR = 0.09 for 2259 observed reflections with I 〉 2σ（I）. The preliminary biological test showed that the title compound has activities against Stemphylium lycopersici（Enjoji） Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea with inhibitory to be 51.19%, 62.02% and 15.56%, respectively.展开更多
5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and ...5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction. The structure-active relationship and the antifungal activity based on density functional theory calculation（DFT） and antifungal activities were investigated. The compound crystallizes in the monoclinic space group P121/n1 with a = 8.929（3）,b=12.715（4）,c=15.161（5） A°,β = 106.142（3）o,V = 1653.3（9） A°3,Z = 4 and R = 0.0393 for 3930 observed reflections with I 〉 2σ（I）. Theoretical calculation of the title compound was carried out with B3LYP/6-31G（d,p）. The full geometry optimization was carried out using the 6-31G（d,p） basis set.The frontier orbital energy and atomic net charges were discussed. The observed results of the compound have been compared with theoretical results and the experimental data show good agreement with the calculated values. The compound exhibits good antifungal activity.展开更多
Methicillin-resistant Staphylococcus aureus (MRSA), the most common pathogen in hospital and community environments, can cause serious and even fatal infections. The antibiotics currently used for clinical treatment o...Methicillin-resistant Staphylococcus aureus (MRSA), the most common pathogen in hospital and community environments, can cause serious and even fatal infections. The antibiotics currently used for clinical treatment of MRSA have developed resistance, and there is an urgent need to develop new antimicrobials to treat infections caused by MRSA strains. Quinoline analogues play an important role in the development of antimicrobials. Herein, we discussed the current development of antibacterial activities of quinoline analogues, mainly for anti-MRSA activity, and their structure-activity relationships (SARs) from the perspective of using the quinoline nucleus to search for novel potential anti-MRSA candidates. Additionally, the mechanisms of some representative quinoline analogues against MRSA were clarified. Altogether, this review could provide further insights for the rational development of quinoline-based antibacterial drugs, especially against MRSA.展开更多
The title compound 2-（4-chlorophenyl）-1,3-dimethyl-2,3-dihydro-1H-perimidine（C（19）H（17）ClN2） was synthesized and characterized by elemental analysis, ^1H NMR, HRMS and single-crystal X-ray diffraction. The cry...The title compound 2-（4-chlorophenyl）-1,3-dimethyl-2,3-dihydro-1H-perimidine（C（19）H（17）ClN2） was synthesized and characterized by elemental analysis, ^1H NMR, HRMS and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic system,space group Pnma with a = 11.385（2）, b = 12.170（2）, c = 11.210（2）A, V = 1553.2（5）A^3, Z = 4, Dc =1.321 g/cm^3, m（Mo-Ka） = 0.244 mm^-1, F（000） = 648, S = 1.309, R = 0.0400 and w R（I 〉 2s（I）） =0.1065. X-ray diffraction results showed that the molecular structure is highly symmetric and the new-formed N-heterocyclic ring is non-planar. In addition, the biological experiment showed that the title compound showed inhibitory activities against fungi with varied potencies.展开更多
The title compound 2-（（2-fluorobenzyl）thio）-5-（pyridin-4-yl）-1,3,4-oxadiazole（C_（14）H_（10）FN_3OS） was synthesized,and its structure was confirmed by ~1H NMR,MS,elemental analyses and X-ray diffraction. It ...The title compound 2-（（2-fluorobenzyl）thio）-5-（pyridin-4-yl）-1,3,4-oxadiazole（C_（14）H_（10）FN_3OS） was synthesized,and its structure was confirmed by ~1H NMR,MS,elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system,space group P21/n with a = 11.541（16）,b = 8.226（12）,c = 13.683（19） ？,β = 94.872（17）o,V = 1294（3） ？~3,Z = 4 and R = 0.0648 for 2198 observed reflections with I 〉 2σ（I）. The preliminary biological test shows that the title compound has good activity against Pythium ultimum with inhibitory to be 100%.展开更多
A new coordination compound, [Co（L223）2（H2O）2]·H2pm（1, L223 = 3,4-bis（2-pyridyl）-5-（3-pyridyl）-1,2,4-triazole and H4 pm = pyromellitic acid）, has been synthesized. The structure of complex 1 has been ch...A new coordination compound, [Co（L223）2（H2O）2]·H2pm（1, L223 = 3,4-bis（2-pyridyl）-5-（3-pyridyl）-1,2,4-triazole and H4 pm = pyromellitic acid）, has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the triclinic system, space group P1 with a = 10.2470（8）, b = 10.2879（9）, c = 10.2951（11） ？, α = 109.398（2）, β = 97.6590（10）, γ = 95.3260（10）°, V = 1003.60（16） ？3, Z = 1, Dc = 1.565 g/cm^3, μ = 0.508 mm%^-1, Mr = 945.73, F（000） = 485, the final R = 0.0562 and w R = 0.0783 with I 〉 2σ（I）. Two L223 as chelating ligands link one Co（II） ion to form a 0D motif. Furthermore, the 0D motifs are linked into a 2D coordination pattern with hydrogen bonds. In addition, the antifungal effects of the ligand and the complex were evaluated by the disc diffusion method against Colletotrichum gloeosporioides Penz. 1 represents antifungal activity with high levels of inhibitory potency which is larger than the corresponding ligand.展开更多
One novel spiro-compound（C_（26）H_（21）NO_3） has been synthesized and characterized by means of NMR spectroscopy,elemental analyses and X-ray diffraction. The single crystal belongs to the monoclinic system,space ...One novel spiro-compound（C_（26）H_（21）NO_3） has been synthesized and characterized by means of NMR spectroscopy,elemental analyses and X-ray diffraction. The single crystal belongs to the monoclinic system,space group P21/c with a = 8.8039（7）,b = 24.123（2）,c = 10.0751（9） ？,β = 108.403（3）°,M3r = 395.44,V = 2030.3（3） ？~3,Z = 4,D_c = 1.294 g/cm,F（000） = 832.0,μ = 0.085 mm^（-1）,R = 0.0801 and wR = 0.2228. The title compound shows good activities against Micrococcus tetragenus,Bacillus cereus,Bacillus subtilis,Staphylococcus aureus,S.albus and Escherichia coli.展开更多
The title compound N-（（2,6-difluorophenyl）carbamoyl）-1,3-dimethyl-1 H-pyrazole-4-carboxamide（C13H12F2N4O2） was synthesized, and its structure was confirmed by ^1H NMR,HRMS and X-ray diffraction. It crystallizes ...The title compound N-（（2,6-difluorophenyl）carbamoyl）-1,3-dimethyl-1 H-pyrazole-4-carboxamide（C13H12F2N4O2） was synthesized, and its structure was confirmed by ^1H NMR,HRMS and X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c with a = 9.50（2）, b = 10.11（2）, c = 14.07（3） A^°, β = 102.15（3）°, Dc = 1.480 g/cm^3, Z = 4, V = 1320（5） A^°3, the final R = 0.0789 and wR = 0.1860 for 1054 observed reflections with I 〉 2σ（I）. The preliminary biological test shows that the title compound has weak antifungal activities.展开更多
The crystal structure of the new cinnamide derivative（E）-1-（4-（4-chlorobenzyl）piperazin-1-yl）-3-（benzo[d][1,3]dioxol-5-yl）prop-2-en-1-one（C（21）H（21）ClN2O3, Mr = 384.85） was determined by single-crystal X...The crystal structure of the new cinnamide derivative（E）-1-（4-（4-chlorobenzyl）piperazin-1-yl）-3-（benzo[d][1,3]dioxol-5-yl）prop-2-en-1-one（C（21）H（21）ClN2O3, Mr = 384.85） was determined by single-crystal X-ray diffraction method. Compound 5 crystallizes in the monoclinic system, space group P21/c with a = 11.762（2）, b = 15.279（3）, c = 11.865（2） , β = 116.57（3）°, V = 1907.1（7） 3, Z = 4, Dc = 1.340 g/cm3, F（000） = 808, μ = 0.224 mm-1, Mo Kα radiation（λ = 0.71073 ）, the final R = 0.0565 and w R = 0.1479 for 2318 observed reflections with I 〉 2σ（I）. Intramolecular C（9）–H（9A）···O（1） interactions as well as intermolecular C（16）–H（16A）···O（1） hydrogen bonds help to stabilize the crystal structure. The bioassay results indicated that the title compound displayed promising neuroprotection in vitro and in vivo, and suppressed apoptosis of glutamate-induced PC12 cells.展开更多
Bis（tricyclohexyltin） pimelicarboxylate, [（CH2）5（CO2SnCy3）2] （1）, has been synthesized by the reaction of tricyclohexyltin hydroxide with pimelic acid and characterized by means of 1R, 1H and 13C NMR, elementa...Bis（tricyclohexyltin） pimelicarboxylate, [（CH2）5（CO2SnCy3）2] （1）, has been synthesized by the reaction of tricyclohexyltin hydroxide with pimelic acid and characterized by means of 1R, 1H and 13C NMR, elemental analysis and X-ray diffraction. Complex 1 crystallizes in triclinic space group Pi with a = 11.569（3）, b = 12.0419（2）, c = 17.3988（4） A, α = 81.4310（10）, β = 79.8270（10）, ）, = 69.7060（10）°, V = 2227.60（9） A3, Z = 2, C43H7604Sn2, Mr = 894.42, Dc = 1.333 g.cm-3, μ = 1.157 mm-1, F（000） = 932, GOOF = 1.339, the final R = 0.0452 and wR = 0.1333 for 6709 observed reflections （1〉 2σ（I）. Complex 1 shows discrete dimeric structures and the tin atoms have a distorted tetrahedral geometry. The 1D chain structure of complex 1 is formed by intermolecular Sn…O interactions. Complex 1 displays good thermal stability under 553 K and has selective antibacterial property. Complex 1 is strong in vitro anti-tumor activity against five human tumor cell lines, Colo205, HepG2, MCF-7, Hela and NCI-H460, and is significantly higher than that in the clinical use of carboplatin.展开更多
The title compound（C（37）H（48）BrNO5, 6） was synthesized from ursolic acid and its crystal structure was determined by single-crystal X-ray diffraction analysis. The compound is of orthorhombic system, space group...The title compound（C（37）H（48）BrNO5, 6） was synthesized from ursolic acid and its crystal structure was determined by single-crystal X-ray diffraction analysis. The compound is of orthorhombic system, space group P212121 with a = 16.846（3）, b = 18.844（4）, c = 11.262（2）A, Z =4, V = 3575.1（13） A^3, Mr = 666.67, Dc = 1.239 Mg/m^3, S = 1.002, μ = 1.190 mm^-1, F（000） = 1408,the final R = 0.0831 and wR = 0.1459 for 2286 observed reflections（I 〉 2σ（I））. The crystal structure is stabilized by two intermolecular hydrogen bonds（N–H（0A）···O（2） and O（1）–H（1A）···O（3））. In the preliminary antitumor assay, the title compound 6 exhibits potent cytotoxic activity against Hep G2 and SMMC-7721 cells with IC50 values of 1.64 ± 0.21 and 1.22 ± 0.13 μM, respectively.展开更多
The title compound, 4-（tert-butyl）-5-（1 H- 1,2,4-triazol- 1 -yl）-N-（2-hydroxy-3,5-diio- dinebenzyl）thiazol-2-amine, was synthesized via the reduction of 4-（tert-butyl）-5-（1H-l,2,4- triazol-l-yl）-N-benzyliden...The title compound, 4-（tert-butyl）-5-（1 H- 1,2,4-triazol- 1 -yl）-N-（2-hydroxy-3,5-diio- dinebenzyl）thiazol-2-amine, was synthesized via the reduction of 4-（tert-butyl）-5-（1H-l,2,4- triazol-l-yl）-N-benzylidene-thiazol-2-amine with NaBH4, and its crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P21/c with a = 7.91944（19）, b = 10.5250（3）, c = 24.4985（6） A, Z = 4, V = 2041.66（9） A3, Mr = 599.22, Dc = 1,949 Mg/m3, S = 1.120, p = 3.203 mm-1, F（000） = 1152, the final R = 0.0283 and wR = 0.0592 for 3490 observed reflections （I 〉 2σ（I））. X-ray analysis displays that the crystal water takes part in three intermolecular hydrogen bonds of O（2）-H（2A）…O（1）, O（2）-H（2B）…N（I） and N（5）-H（5）…O（2）, and an octatomic ring R^（8） is formed via intramolecular hydrogen bond of O（I）-H（IA）…N（4）. Furthermore, the I…I contacts are involved in stabilizing the overall three-dimensional network structure. The preliminary biological test shows the title compound has good antitumor activity with the IC50 value of 26 μM against the Hela cell line.展开更多
基金supported by National Council for Scientific and Technological Development (CNPq)Coordenao de Aperfeioamento de Pessoal de Nível Superior (CAPES)+1 种基金Oswaldo Cruz Foundation (Fiocruz)Department of Science and Technology,New Delhi,India [No.SR/WOS-A/LS-562/2011) dated 27/03/2012]
文摘Platinum containing compounds have shown antineoplastic potential, but their clinical applications have been limited by high toxicity. Ruthenium containing complexes have long been known to be well suited for biological applications, and have long been utilized as replacements to popular platinum based-drugs. Here, we report a novel series of ruthenium（ll） arene compounds bearing thiosemicarba- zone and isonicotinylhydrazone ligands with potent anticancer activity their structure activity relationships and apoptosis was studied. The cytotoxic activity of the new ruthenium（ll） arene compounds has been evaluated in several cell lines （Molt 4/C8, LI 210, CEM, HL60 and BEL7402）. Among them, ten complexes were found to be excellent in vitro growth inhibitory activity against various cell lines with IC50 in the sub-micromolar range.
基金supported by the National Natural Science Foundation of China(82241086,22222610,82473674)Qingdao Natural Science Foundation(24-4-4-zrjj-157-jch).
文摘Perfluorochemicals(PFCs)are emergent and persistent organic pollutants with widespread application.Their structural similarity and detection in serum raises substantial concerns regarding their toxicological effects.While the endocrine-disrupting effects of PFCs are well-recognized,the structure−activity relationship with respect to vascular function has not been investigated yet.This study addresses this critical gap by investigating the impact of PFCs on endothelial cell function,a key determinant of cardiovascular health.Through a machine learning-based quantitative structure−activity relationship(QSAR)model,we analyzed 16 structural descriptors for 23 environ-mentally prevalent PFCs with respect to their binding affinities to endothelial cell receptors.The eXtreme Gradient Boosting(XGBoost)algorithm suggested short-chain PFCs with strong acid groups may as particularly detrimental to endothelial cells,a finding substantiated by subsequent cell culture experiments.We also integrated computational and experimental approaches,providing a detailed understanding of the structure−activity and dose−response relationships of PFCs.Furthermore,the population health risk assessment,linking in vitro adverse effect with in vivo exposure data,indicated differences in risks across countries due to the global shift in the fluoride industry;the entire Chinese population is at high risk,with risk varying by gender and industrialization level.This study not only elucidates the structure−activity relationship of PFCs on vascular function but also offers a strategic framework for managing toxic PFCs and proposing the development of safer alternatives.
基金supported by the National Natural Science Foundation of China(No.81273537)Scientific Research Fund of Education Department of Hunan Province(No.17A190)+1 种基金the Key Project of Science and Technology Department of Hunan Province(No.2016DK2001)the Key Disciplines of Hunan Province and the Zhengxing Scholar Program of the University of South China.
文摘Firstly discovered in 1980s,human immunodeficiency virus(HIV)continues to affect more and more people.However,there is no effective drug available for the therapy of HIV infection.Betulinic acid existing in various medicinal herbs and fruits exhibits multiple biological effects,especially its outstanding anti-HIV activity,which has drawn the attentions of many pharmacists.Among the derivatives of betulinic acid,some compounds exhibited inhibitory activities at the nanomolar concentration,and have entered phase II clinical trials.This paper summarizes the current investigations on the anti-HIV activity of betulinic acid analogues,and provides valuable data for subsequent researches.
文摘The biological activity against Staphylococcus aureus, and Eschericia coil were investigated implementing three series, the first series was l-phenyl-2-（4＇-X-phenyl）-4-（2,4-dichlorophenyl）-1,3-butadiene, where X = H, CH3, OCH3, NH2, C1, F, NO2 and COOEt; the second was 3,4-dichlorochalcone series namely 3-（3,4-dichlorophenyl）-l-（4＇-X-phenyl）-2-propen-l-one, where X = H, CH3, OCH3, NH2, CI, F, NO2 and CN; and the third one was 2,4-dichlorochalcone series namely 3-（2,4-dichlorophenyl）-l- （4＇-X-phenyl）-2-propen-l-one, where X = H, CH3, OCH3, NH2, C1, F, NO2 and COOEt. MIC, MBC and the percentage of inhibition （activity） at 20 ~tg/mL, 15 μg/mL and 10μg/mL against Eschericia coli, and at 7.5 lag/mL, 5 μg/mL and 2.5 μg/mL against Staphylococcus aureus, were determined for each compound in the three series. Highest MIC activity against E. coli and S. aureus were given by 2,4-dichlorochalcone series. Butadiene series was similar in behavior to 2,4-dichlorochalcone series in MIC activity against S. aureus. Results of MBC revealed that compounds in the three series exerted high activity against both types of bacteria. Compounds substituted with nitro or nitril exhibited higher activity than other compounds in the three series. Percentage of inhibition of halogenated compounds （4＇-C1 and 4＇-F） was almost equal in every series. Compounds with substituents （4＇-H and 4＇-CH3） showed fluctuation in activity according to the nature of each series.
基金supported by the National Natural Science Foundation of China(U1905202,31972017,and 31771922)the National Key R&D Program of China(2018YFD0901006)+2 种基金the Fujian Major Project of Provincial Science&Technology Hall,China(2020NZ010008)the Open Project of the Key Laboratory of Refrigeration and Conditioning Aquatic Products Processing,Ministry of Agriculture and Rural Affairs,China(KLRCAPP2021-03)the Quanzhou Science&Technology Project,China(2019C085R)。
文摘Peptides are functional active fragments of proteins which can provide nutrients needed for human growth and development,and they also have unique physiological activity characteristics relative to proteins.Bioactive peptides contain a great deal of development potential.More specifically,food-derived bioactive peptides have the advantages of a wide variety of sources,unique structures,high efficiency and safety,so they have broad development prospects.This review provides an overview of the current advances regarding the preparation,functional characteristics,and structure–activity relationships of food-derived bioactive peptides.Moreover,the prospects for the future development and application of food-derived bioactive peptides are discussed.This review may provide a better understanding of foodderived bioactive peptides,and some constructive inspirations for further research and applications in the food industry.
基金financially supported by the National Natural Science Foundation of China(No.51074037)
文摘Effects of carboxylic acid collector, benzohydroxamic acid (BHA), sodium hexametaphosphate (SHAP), sodium silicate, and oxalic acid on scheelite flotation were studied through flotation tests, quantum chemical calculation, and flotation solution computational chemistry. In terms of the calculation results, the relationship between chemical reactions occurring on the scheelite surface and molecular structures of the reagents were analyzed. The results show that BHA and carboxylic acid collectors interact with scheelite in different forms and the recovery of scheelite using sodium oleate as collector declines successively from SHAP, sodium silicate, to oxalic acid. Moreover, it is found that the performance of depressant in scheelite flotation is directly related to the group electronegativity, indicating that the latter is a dominant factor that determines the former. These findings will be helpful to the academic research communities of scheelite flotation.
文摘A layered crustal block model of North China has been constructed based on large amount of data from seismic sounding carried out in recent two decades. Some deep fault zones, such as the Zhangjiakou.Penglai and Tancheng-Lujiang fault zones, divide the upper crust of North China into three upper crustal terranes and nine bolcks. There are distinct differences in velocity and depth distributions, which reflects Cenozoic block faulting in North China in the process of formation of the deep structure. The upper crust shows the features of transition in isostatic adjustment. The existence of a low-velocity layer in the middle crust is characteristic of the crustal structure in North China. There seems to be an increase of rheology of the rocks in the lower crust and a persistence of stable regional stress field. The patterns of the Moho on two sides of the Yanshan-Taihang Mountains are different. The relief of the Moho around Beijing, Shijiazhuang and Guangrao where the deep faults join together shows a quadrantal distribution in some degree. The dynamic sources for seismic activity are the NE-SW horizontal compression and the diapirism of the upper mantle. The middle and upper crust, especially the layered block structure has the most significant effects on seismicity, and the occurrence of earthquakes is more closely related to them than to the Moho.
基金funded by National Natural Science Foundation of China(No.21002090)Zhejiang Provincial Natural Science Foundation of China(No.LY16C140007)the National Key Technologies R&D Program(2011BAE06B03-01)
文摘The novel Schiff base（E）-8-chloro-NA-（4-（dimethylamino）benzylidene）-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction.The compound crystallizes in the monoclinic space group P2_1/c with a = 7.091（2）,b = 10.750（3）,c = 21.380（6） A,β = 96.299（6）°,V = 1619.7（8） A^3,Z = 4 and R = 0.0351.Theoretical calculation of the title compound was carried out with the B3LYP/6-31 G basis set.The frontier orbital energy and atomic net charges were discussed.It is found that the experimental data show good agreement with the calculated values.And the compound exhibits good antifungal activity against Stemphylium lycopersici（Enjoji） Yamamoto.
基金funded by the National Natural Science Foundation of China(No.21002090)the Natural Science Foundation of Zhejiang Province(No.LY16C140007)the public program of Science and Technology of Zhejiang Province(2014C31127,2013C32SA700134)
文摘The title compound 8-chloro-3-（（4-chlorobenzyl）thio）-[1,2,4]triazolo[4,3-a]pyridine was prepared from 1-chloro-4-（chloromethyl）benzene and 8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3（2H）-thione in the presence of Na OH, and its structure was determined by X-ray diffraction analysis. The crystal is of triclinic system, space group P1 with a = 6.8264（6）, b = 7.5890（4）, c = 13.0960（7） A, α = 93.447（4）, β = 98.772（6）, γ = 92.615（6）o, V = 668.26（8） A3, Z = 2, the final R = 0.035 and wR = 0.09 for 2259 observed reflections with I 〉 2σ（I）. The preliminary biological test showed that the title compound has activities against Stemphylium lycopersici（Enjoji） Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea with inhibitory to be 51.19%, 62.02% and 15.56%, respectively.
基金funded by National Natural Science Foundation of China(No.21002090)the National Key Technologies R&D Program(2011BAE06B03-01)
文摘5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction. The structure-active relationship and the antifungal activity based on density functional theory calculation（DFT） and antifungal activities were investigated. The compound crystallizes in the monoclinic space group P121/n1 with a = 8.929（3）,b=12.715（4）,c=15.161（5） A°,β = 106.142（3）o,V = 1653.3（9） A°3,Z = 4 and R = 0.0393 for 3930 observed reflections with I 〉 2σ（I）. Theoretical calculation of the title compound was carried out with B3LYP/6-31G（d,p）. The full geometry optimization was carried out using the 6-31G（d,p） basis set.The frontier orbital energy and atomic net charges were discussed. The observed results of the compound have been compared with theoretical results and the experimental data show good agreement with the calculated values. The compound exhibits good antifungal activity.
基金the National Natural Science Foundation of China(No.32272575)National College Student Innovation and Entrepreneurship Training Program(No.202210459164)for financial support.
文摘Methicillin-resistant Staphylococcus aureus (MRSA), the most common pathogen in hospital and community environments, can cause serious and even fatal infections. The antibiotics currently used for clinical treatment of MRSA have developed resistance, and there is an urgent need to develop new antimicrobials to treat infections caused by MRSA strains. Quinoline analogues play an important role in the development of antimicrobials. Herein, we discussed the current development of antibacterial activities of quinoline analogues, mainly for anti-MRSA activity, and their structure-activity relationships (SARs) from the perspective of using the quinoline nucleus to search for novel potential anti-MRSA candidates. Additionally, the mechanisms of some representative quinoline analogues against MRSA were clarified. Altogether, this review could provide further insights for the rational development of quinoline-based antibacterial drugs, especially against MRSA.
基金financially supported by the Science and Technology Planning Project of Hunan Province2015GK3037)the Scientific Research Fund of Hunan Provincial Education Department(14A058,13A030)
文摘The title compound 2-（4-chlorophenyl）-1,3-dimethyl-2,3-dihydro-1H-perimidine（C（19）H（17）ClN2） was synthesized and characterized by elemental analysis, ^1H NMR, HRMS and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic system,space group Pnma with a = 11.385（2）, b = 12.170（2）, c = 11.210（2）A, V = 1553.2（5）A^3, Z = 4, Dc =1.321 g/cm^3, m（Mo-Ka） = 0.244 mm^-1, F（000） = 648, S = 1.309, R = 0.0400 and w R（I 〉 2s（I）） =0.1065. X-ray diffraction results showed that the molecular structure is highly symmetric and the new-formed N-heterocyclic ring is non-planar. In addition, the biological experiment showed that the title compound showed inhibitory activities against fungi with varied potencies.
基金funded by the Natural Science Foundation of Zhejiang Province(No.LY16C140007)the program of Science and Technology of Jiangsu Province(BY2014108-14)
文摘The title compound 2-（（2-fluorobenzyl）thio）-5-（pyridin-4-yl）-1,3,4-oxadiazole（C_（14）H_（10）FN_3OS） was synthesized,and its structure was confirmed by ~1H NMR,MS,elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system,space group P21/n with a = 11.541（16）,b = 8.226（12）,c = 13.683（19） ？,β = 94.872（17）o,V = 1294（3） ？~3,Z = 4 and R = 0.0648 for 2198 observed reflections with I 〉 2σ（I）. The preliminary biological test shows that the title compound has good activity against Pythium ultimum with inhibitory to be 100%.
基金Supported by the Natural Science Foundation of Ningxia(No.NZ15015)
文摘A new coordination compound, [Co（L223）2（H2O）2]·H2pm（1, L223 = 3,4-bis（2-pyridyl）-5-（3-pyridyl）-1,2,4-triazole and H4 pm = pyromellitic acid）, has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the triclinic system, space group P1 with a = 10.2470（8）, b = 10.2879（9）, c = 10.2951（11） ？, α = 109.398（2）, β = 97.6590（10）, γ = 95.3260（10）°, V = 1003.60（16） ？3, Z = 1, Dc = 1.565 g/cm^3, μ = 0.508 mm%^-1, Mr = 945.73, F（000） = 485, the final R = 0.0562 and w R = 0.0783 with I 〉 2σ（I）. Two L223 as chelating ligands link one Co（II） ion to form a 0D motif. Furthermore, the 0D motifs are linked into a 2D coordination pattern with hydrogen bonds. In addition, the antifungal effects of the ligand and the complex were evaluated by the disc diffusion method against Colletotrichum gloeosporioides Penz. 1 represents antifungal activity with high levels of inhibitory potency which is larger than the corresponding ligand.
基金Project supported by the Natural Science Foundation of Hainan Province(No.20162033)the Cultivation Research Foundation of Hainan Medical University(HY2015-02)
文摘One novel spiro-compound（C_（26）H_（21）NO_3） has been synthesized and characterized by means of NMR spectroscopy,elemental analyses and X-ray diffraction. The single crystal belongs to the monoclinic system,space group P21/c with a = 8.8039（7）,b = 24.123（2）,c = 10.0751（9） ？,β = 108.403（3）°,M3r = 395.44,V = 2030.3（3） ？~3,Z = 4,D_c = 1.294 g/cm,F（000） = 832.0,μ = 0.085 mm^（-1）,R = 0.0801 and wR = 0.2228. The title compound shows good activities against Micrococcus tetragenus,Bacillus cereus,Bacillus subtilis,Staphylococcus aureus,S.albus and Escherichia coli.
基金funded by Natural Science Foundation of Zhejiang Province(No.LY16C140007)National Natural Science Foundation of China(No.31401691)
文摘The title compound N-（（2,6-difluorophenyl）carbamoyl）-1,3-dimethyl-1 H-pyrazole-4-carboxamide（C13H12F2N4O2） was synthesized, and its structure was confirmed by ^1H NMR,HRMS and X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c with a = 9.50（2）, b = 10.11（2）, c = 14.07（3） A^°, β = 102.15（3）°, Dc = 1.480 g/cm^3, Z = 4, V = 1320（5） A^°3, the final R = 0.0789 and wR = 0.1860 for 1054 observed reflections with I 〉 2σ（I）. The preliminary biological test shows that the title compound has weak antifungal activities.
基金Supported by the National Natural Science Foundation of China(No.81371451)the Natural Science Foundation of Jiangsu Province(No.BK20131390)
文摘The crystal structure of the new cinnamide derivative（E）-1-（4-（4-chlorobenzyl）piperazin-1-yl）-3-（benzo[d][1,3]dioxol-5-yl）prop-2-en-1-one（C（21）H（21）ClN2O3, Mr = 384.85） was determined by single-crystal X-ray diffraction method. Compound 5 crystallizes in the monoclinic system, space group P21/c with a = 11.762（2）, b = 15.279（3）, c = 11.865（2） , β = 116.57（3）°, V = 1907.1（7） 3, Z = 4, Dc = 1.340 g/cm3, F（000） = 808, μ = 0.224 mm-1, Mo Kα radiation（λ = 0.71073 ）, the final R = 0.0565 and w R = 0.1479 for 2318 observed reflections with I 〉 2σ（I）. Intramolecular C（9）–H（9A）···O（1） interactions as well as intermolecular C（16）–H（16A）···O（1） hydrogen bonds help to stabilize the crystal structure. The bioassay results indicated that the title compound displayed promising neuroprotection in vitro and in vivo, and suppressed apoptosis of glutamate-induced PC12 cells.
基金Supported by the Natural Science Foundation of Hunan Province(No.13JJ3112)Scientific&Technological Projects of Hunan Province(Nos.2013TZ2025,2014NK3086,2014FJ3060)+2 种基金the Open Fund Project of Key Laboratory of Functional Organometallic Materials of Hengyang Normal University(Nos.13K105,14K014,13K01-05,GN14K01)Aid Programs for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province,the Key Discipline of Hunan Province,the Scientific Research Fund of Hunan Provincial Education Department of China(No.15C0199,15C0200,14C0171,14C0168)the Science Foundation of Hengyang Normal University of China(No.12C45)
文摘Bis（tricyclohexyltin） pimelicarboxylate, [（CH2）5（CO2SnCy3）2] （1）, has been synthesized by the reaction of tricyclohexyltin hydroxide with pimelic acid and characterized by means of 1R, 1H and 13C NMR, elemental analysis and X-ray diffraction. Complex 1 crystallizes in triclinic space group Pi with a = 11.569（3）, b = 12.0419（2）, c = 17.3988（4） A, α = 81.4310（10）, β = 79.8270（10）, ）, = 69.7060（10）°, V = 2227.60（9） A3, Z = 2, C43H7604Sn2, Mr = 894.42, Dc = 1.333 g.cm-3, μ = 1.157 mm-1, F（000） = 932, GOOF = 1.339, the final R = 0.0452 and wR = 0.1333 for 6709 observed reflections （1〉 2σ（I）. Complex 1 shows discrete dimeric structures and the tin atoms have a distorted tetrahedral geometry. The 1D chain structure of complex 1 is formed by intermolecular Sn…O interactions. Complex 1 displays good thermal stability under 553 K and has selective antibacterial property. Complex 1 is strong in vitro anti-tumor activity against five human tumor cell lines, Colo205, HepG2, MCF-7, Hela and NCI-H460, and is significantly higher than that in the clinical use of carboplatin.
基金Project supported by the Natural Science Foundation of Jiangsu Province(BK20151516)the Open Fundation from Jiangsu Key Lab of Biomass-based Green Fuels and Chemicals
文摘The title compound（C（37）H（48）BrNO5, 6） was synthesized from ursolic acid and its crystal structure was determined by single-crystal X-ray diffraction analysis. The compound is of orthorhombic system, space group P212121 with a = 16.846（3）, b = 18.844（4）, c = 11.262（2）A, Z =4, V = 3575.1（13） A^3, Mr = 666.67, Dc = 1.239 Mg/m^3, S = 1.002, μ = 1.190 mm^-1, F（000） = 1408,the final R = 0.0831 and wR = 0.1459 for 2286 observed reflections（I 〉 2σ（I））. The crystal structure is stabilized by two intermolecular hydrogen bonds（N–H（0A）···O（2） and O（1）–H（1A）···O（3））. In the preliminary antitumor assay, the title compound 6 exhibits potent cytotoxic activity against Hep G2 and SMMC-7721 cells with IC50 values of 1.64 ± 0.21 and 1.22 ± 0.13 μM, respectively.
基金supported by the National Undergraduate Training Programs for Innovation and Entrepreneurship of Hunan Universitythe Natural Science Foundation of Hunan Province(No.12jj3012)
文摘The title compound, 4-（tert-butyl）-5-（1 H- 1,2,4-triazol- 1 -yl）-N-（2-hydroxy-3,5-diio- dinebenzyl）thiazol-2-amine, was synthesized via the reduction of 4-（tert-butyl）-5-（1H-l,2,4- triazol-l-yl）-N-benzylidene-thiazol-2-amine with NaBH4, and its crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P21/c with a = 7.91944（19）, b = 10.5250（3）, c = 24.4985（6） A, Z = 4, V = 2041.66（9） A3, Mr = 599.22, Dc = 1,949 Mg/m3, S = 1.120, p = 3.203 mm-1, F（000） = 1152, the final R = 0.0283 and wR = 0.0592 for 3490 observed reflections （I 〉 2σ（I））. X-ray analysis displays that the crystal water takes part in three intermolecular hydrogen bonds of O（2）-H（2A）…O（1）, O（2）-H（2B）…N（I） and N（5）-H（5）…O（2）, and an octatomic ring R^（8） is formed via intramolecular hydrogen bond of O（I）-H（IA）…N（4）. Furthermore, the I…I contacts are involved in stabilizing the overall three-dimensional network structure. The preliminary biological test shows the title compound has good antitumor activity with the IC50 value of 26 μM against the Hela cell line.
