COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
·
2011
·Vol. 14
·期 6
·488-499
·
IF 2.573
T.T. Luu Tien,Malcolm Noj,Nadassy Katalin
A pharmacophore is a model which represents the key physico-chemical interactions that mediate biological activity. There is a long history of using pharmacophore modeling methods to select subsets of compounds, focused towards a specific target of interest. This paper will review existing
computational methods for deriving and comparing pharmacophore models. We outline a new classification of pharmacophore methods based on the abstraction of the underlying chemical interactions which embody a pharmacophore, and the methods available to quantitatively compare them. Within the
context of this classification, example studies, using specific pharmacophore modeling methods for focused library selection, will be discussed.
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2014
·
IF 3.096
Liu Yang,Shiya Gao,Sajid Asghar,Guihua Liu,Jue Song,Xuan Wang,Qineng Ping,Can Zhang,Yanyu Xiao
The aim of this work was to evaluate the potential of polyelectrolyte complex nanoparticles (PENPs) based on hyaluronic acid/chitosan (HA/CS) as carriers for water-insoluble curcuminoid (CUR) and explore in vitro performance against brain glioma cells. PENPs were observed to be affected by the order of addition, mass ratios and initial concentrations of the HA/CS, pH and ionic strength . PENPs remained stable over a temperature range of 5–-55 (C. CUR was successfully encapsulated into the PENPs. CUR-PENPs showed spherical shape with a mean diameter of 207 nm and positive charge of 25.37 mV. High encapsulation efficiency (89.9%) and drug loading (6.5%) was achieved. Drug release studies revealed initial burst release of drug from the PENPs up to 4 h followed by sustained release pattern. DSC thermograms and XRD patterns showed that CUR was encapsulated inside the PENPs in a molecular or amorphous state. Compared with CUR-solution, CUR-PENPs showed stronger dose dependent cytotoxicity against C6 glioma cells and higher performance in uptake efficiency in C6 cells. Cellular uptake of CUR-PENPs was found to be governed by multi-mechanism in C6 cells, involving active endocytosis , macropinocytosis , clathrin-, caveolae-, and CD44-mediated endocytosis . In conclusion, CUR-PENPs might be a promising carrier for therapy of brain gliomas.
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ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
·
2022
·Vol. 29
·期 42
·62994-63004
·
IF 5.19
Lu Yuanyuan,Liu Xuna,Miao Yanjun,Chatzisymeon Efthalia,Pang Lina,Qi Luqing,Yang Ping,Lu Hongyan
Roles of bulk-, micron-, and nano-copper oxide (CuO) on methane production, microbial diversity, functions during thermophilic anaerobic digestion (AD) were investigated in this study. Results showed that bulk-, micron-, and nano-CuO promoted methane production by 27.8%, 47.6%. and 83.1% compared to the control group, respectively. Microbial community analysis demonstrated that different particle sizes could cause various shifts on bacteria community, while had little effect on archaeal diversity. Thereinto, bacteria belonging to phylum Firmicutes and Coprothermobacterota dominated in enhanced hydrolysis process in groups with nano-CuO and bulk-CuO, respectively, while micron-CuO had stronger promotion on the abundances of hydrolytic and fermentative bacteria belonging to families Peptostreptococcaceae, Caloramatoraceae, Erysipelotrichaceae, and Clostridiaceae, than other two CuO sizes. Metabolic pathways revealed that energy-related metabolism and material transformation in bacteria were only boosted by micron-CuO, and nano-CuO and bulk-CuO were important to methanogenic activity, stimulating energy consumption and methane metabolism, respectively.
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SYNTHETIC METALS
·
2020
·
IF 3.286
Yiwen Huang,Weilin Zhou,Ye Wang,Yiming Zhang
Due to the weak coordination of alkaline−earth metal ions (such as Mg 2+ , Ca 2+ and Sr 2+ ), the design for corresponding fluorescent probes in vitro is much harder than those for heavy metal ions (such as Cu 2+ , Hg 2+ and Pb 2+ ). In this paper, the crown ether-like structure was introduced in graphene quantum dots (C-GQDs) via the hydrothermal treatment of alizarin . With the strong coordination of crown ether-like structure in C-GQDs’ lattice, C-GQDs show much lower detection limit to Ca 2+ (2 pM) than that of surface modified graphene quantum dots (100 pM). Moreover, the selectivity of C-GQDs can be controlled by the size modulation of crown ether-like structure. Precursors with different structures were carried out to modulate the size of crown ether-like structure in C-GQDs. The obtained C-GQDs show good selectivity for Mg 2+ , Sr 2+ , and Ba 2+ , respectively. Finally, we also show the successful detection of Ca 2+ in vitro based on C-GQDs.
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Current Nanoscience
·
2024
·Vol. 20
·期 2
·264-271
·
IF 1.4
Zhang Yu,Zhang Ping
Background: In this study, ampicillin sodium fluorescent carbon quantum dots were prepared by one-step hydrothermal method with ampicillin sodium as the carbon source and urea as the nitrogen source. Methods: The structure of CQDs were characterized by UV-Vis and fluorescence spectrophotometer.
The pH, reaction time and ionic strength of phenol detected by N-CQDs were optimized. The optimum experimental conditions were 40 μL ampicillin sodium N-CQDs, 2 mL buffer solution with pH 8.0, and the reaction time was 6 min. Results: Through the detection of fluorescence spectrophotometry,
p-nitrophenol had obvious fluorescence quenching phenomenon on ampicillin sodium N-CQDs, and the detection limit was 75 nM. It was used in the standard addition experiment of actual samples, and the recovery rates were more than 85%. Conclusion: Therefore, the N-CQDs could
be used as fluorescent probe to analyze the content of p-nitrophenol in the actual environment.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2023
·
IF 8.6
Hailin Yu,Huili Zhang,Chunlong Sun,Wen Yuan,Hongliang Li,Wei Jiang,Long Dong,Yingjun Wang,Hongsheng Liu
The complexity of oily sewage from oilfields has risen with the advancement of polymer flooding technology, thereby increasing the treatment challenge. In this study, a composite coagulant, PVPAM-PPFS, was proposed, inspired by octopus tentacles, with PVP as the backbone. FTIR , 1 H NMR and Rg radius of gyration were used to characterize the functional groups and conformation of PVPAM-PPFS in aqueous environments. The composite coagulant exhibits facile dispersion in water. Upon hydrolysis of PVPAM-PPFS, numerous molecular chains resembling octopus tentacles are formed and confirmed through Atomic Force Microscopy (AFM). When applied to oily sewage in oilfields, PVPAM-PPFS demonstrates enhanced interaction with emulsified oil layers, capturing colloidal particles in water and thereby facilitating efficient separation of oil, water, and flocs. Lastly, the mechanism of PVPAM-PPFS was analyzed through a combination of coagulation experiments and detection of floc morphology. PVPAM-PPFS will better interact with colloidal particles in water through increased charge neutralization, bridging adsorption, and sweeping capabilities. Significantly, an enhanced crude oil recovery rate is observed from the recovered oil droplets following the disruption of the emulsion layer.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2013
·
IF 2.004
Zhongjian Li,Min Yao,Jun Lin,Bin Yang,Xingwang Zhang,Lecheng Lei
The selective sorption of pentachlorophenol (PCP) in a multiple solute system provides the possibility of using the cetyltrimethylammonium bromide (CTMAB)/bentonite one-step process as a promising technique for hydrophobic organics removal from wastewater. The PCP sorption mechanism, especially the effects of coexisting solutes, was studied. Compared to raw bentonite and conventional CTMAB modified organobentonite, the one-step process exhibited higher PCP removal efficiency. In a single solute system, the PCP sorption isotherm implied that the dominating sorption mechanism is a partition mechanism. The logarithms of sorption coefficients (Kd) for different organics are linearly related to the logarithm of their octanol–water partition coefficients (Kow). In a multiple solutes system, phenol and 2,4-dichlorophenol (2,4-DCP) could effectively enhance PCP sorption. The PCP sorption coefficient increases in the order: PCP/phenol < PCP/2,4-DCP < PCP/phenol/2,4-DCP. The PCP sorption enhancement is likely resulted from the interlayer space expansion and the organic carbon content increase. On the basis of the comparison between the single and the multiple solute systems, phenol and 2,4-DCP sorption coefficients decrease in the order: Kd of a single solute system > Kd of a binary solute system > Kd of a ternary solute system, and no enhancement for phenol and 2,4-DCP sorption was observed.
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Autophagy
·
2024
·
IF 14.6
Tian Zhang,Ke-Gang Linghu,Jia Tan,Mingming Wang,Diao Chen,Yan Shen,Junchao Wu,Mingjun Shi,Yuxia Zhou,Lei Tang,Lirong Liu,Zheng-Hong Qin,Bing Guo
Obesity is one of the most common metabolic diseases around the world, which is distinguished by the abnormal buildup of triglycerides within adipose cells. Recent research has revealed that autophagy regulates lipid mobilization to maintain energy balance. TIGAR (Trp53 induced glycolysis regulatory phosphatase) has been identified as a glycolysis inhibitor, whether it plays a role in the metabolism of lipids is unknown. Here, we found that TIGAR transgenic (TIGAR+/+) mice exhibited increased fat mass and trended to obesity phenotype. Non-target metabolomics showed that TIGAR caused the dysregulation of the metabolism profile. The quantitative transcriptome sequencing identified an increased levels of LRRK2 and RAB7B in the adipose tissue of TIGAR+/+ mice. It was confirmed in vitro that TIGAR overexpression increased the levels of LRRK2 by inhibiting polyubiquitination degradation, thereby suppressing macroautophagy and chaperone-mediated autophagy (CMA) while increasing lipid accumulation which were reversed by the LRRK2 inhibitor DNL201. Furthermore, TIGAR drove LRRK2 to interact with RAB7B for suppressing lysosomal degradation of lipid droplets, while the increased lipid droplets in adipocytes were blocked by the RAB7B inhibitor ML282. Additionally, fat-specific TIGAR knockdown of TIGAR+/+ mice alleviated the symptoms of obesity, and adipose tissues-targeting superiority DNL201 nano-emulsion counteracted the obesity phenotype in TIGAR+/+ mice. In summary, the current results indicated that TIGAR performed a vital function in the lipid metabolism through LRRK2-mediated negative regulation of macroautophagy and CMA in adipocyte. The findings suggest that TIGAR has the potential to serve as a viable therapeutic target for treating obesity and its associated metabolic dysfunction.
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NEW JOURNAL OF CHEMISTRY
·
2021
·Vol. 45
·期 14
·6254-6262
·
IF 3.591
Yao Cong,Qiaoran Jin,Qi Huang,Zijie Xu
Multilayer graphene (MLG) is in situ formed in a matrix of amorphous carbon prepared from carbonized waste paper at 750 °C. The resulting samples are systematically characterized by morphology, spectroscopy, diffractometry, nitrogen adsorption–desorption and electrochemistry. The carbon structure with six layered graphene can be formed in a matrix of amorphous carbon at such a low temperature. The resulting sample displays a specific surface area of 862 m2 g−1, a meso-pore volume of 0.55 cm3 g−1 and a capacitance of 214 F g−1, which are correspondingly 2.16, 2.29 and 2.14 times higher than those of the sample prepared directly from carbonized waste paper. Although the sample displays the basic characteristics of amorphous carbon, MLG is mostly found to be formed around the regular nickel crystal face in the amorphous carbon matrix. It is also found that the formation of MLG can be affected by the coexistence of nickel crystals and sodium metal. The optimized porous structural characteristics, including the specific surface area, and the micro- and meso-pore volumes, result from the rearrangement of graphite microcrystallites, giving an improved capacitive performance.
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JOURNAL OF SOILS AND SEDIMENTS
·
2020
·Vol. 21
·期 1
·215-234
·
IF 2.763
Wei Liang,Ding Qian,Guo Huaming,Xiu Wei,Guo Zhengcai
Purpose Heavy metal/metalloid pollution in sewage-irrigated soils (SIS) is one of the major environmental issues in China. Mobility of heavy metals/metalloids in the contaminated soils and their potential threats to groundwater are needed to be understood. This study investigated impacts of organic matter, solution pH, and water level on forms and migration of heavy metals/metalloids (As, Cr, Cu, Pb, and Cd) in the contaminated soils from a typical sewage-irrigated area in the North China Plain (NCP). Materials and methods Based on extensive field measurements, two sewage-irrigated sites and a non-sewage-irrigated site were selected in the study area. Soil samples were collected every 10 cm in a profile (no more than 1 m) from each site. The release and mobility of heavy metals/metalloids in the SIS were investigated using column experiments with two leaching stages (stage I: low water level; stage II: high water level). Deionized water, synthesized acid rain, and poultry manure extractant were used as influents for different columns to stimulate leaching of rainfall, acid rain, and compost leachate, respectively. Soil samples before and after leaching were subjected to sequential extraction for 7 target phases, evaluating the impacts of three leaching conditions on forms of heavy metals/metalloids in soils at different depths. Results and discussion Results revealed that more As and Cu were mobilized in the column with a compost leachate as the influent than the columns with organic matter-free influents, resulting from reductive dissolution, complexation, and desorption. Cr and Pb concentrations were higher in effluents from the column with low pH influent (acid rain) than those from near-neutral pH influents (rainfall and compost leachate). Proton-promoted desorption and dissolution of very amorphous Fe oxides was the major cause for mobilized Cr and Pb in porewater. Moreover, decrease in dissolved oxygen (DO) was observed with the increase in water level in the column, triggering microbial respiration of Fe/Mn oxide reductions in the presence of bioactive dissolved organic matter, which elevated concentrations of porewater heavy metals/metalloids. Conclusions This study suggested that sewage irrigation significantly increased heavy metal/metalloid contents associated with labile and bioavailable fractions in the SIS, and both the compost leachate and low pH solution should enhance the mobility of heavy metals/metalloids in the SIS and potentially contaminate groundwater.
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RSC Advances
·
2016
·Vol. 6
·期 72
·68371-68378
·
IF 3.289
Zhen Liu,Shaojie Han,Chong Xu,Yuwen Luo,Na Peng,Chenyang Qin,Mingjiong Zhou,Wenqin Wang,Liwei Chen,Shigeto Okada
A novel polymer binder, synthesized via in situ thermal cross-linking of water-soluble polyvinyl alcohol (PVA) and poly(ethylene imine) (PEI) precursor, is applied as a functional network binder to enhance the electrochemical performance of a silicon anode. The Si anode with PVA–PEI binder exhibits high specific capacity (3072.9 mA h g−1) in the initial cycle, high initial coulombic efficiency of 83.8% and excellent long-term cycling stability (1063.1 mA h g−1 after 300 cycles). Furthermore, the Si anode containing PVA–PEI binder also exhibits excellent rate performance, reaching a high specific capacity of 1590 mA h g−1 even at high current density of 10 A g−1. These outstanding electrochemical properties are ascribed to the reversibly-deformable polymer network and the binder's strong adhesion to the silicon particles. This low-cost and eco-friendly polymer binder has great potential to be used for silicon anodes in next generation Li-ion batteries.
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RSC Advances
·
2016
·Vol. 6
·期 21
·16941-16951
·
IF 3.289
Chang Su,Guang-Ming Zeng,Ji-Lai Gong,Chun-Ping Yang,Jia Wan,Liang Hu,Shan-Shan Hua,Yan-Yan Guo
Manufactured in numerous factories, and contained in various consumer products, carbon nanotubes (CNTs) and sulfonamide antibiotics (SAs) may be released into the environment by many pathways. The sorption behavior of CNTs on SAs may increase the environmental and health risks when exposed to SAs–CNTs composites. In this study, we investigated the mobility of SAs in sediment columns in the presence/absence of CNTs. Three kinds of SAs (sulfamethoxazole, sulfapyridine, and sulfadiazine) and two kinds of CNTs (multi-walled carbon nanotubes, MWCNTs and single-walled carbon nanotubes, SWCNTs) in sediments from the Xiangjiang River were investigated in this study. The results showed that the SAs were of high mobility in sediment columns. However, CNTs with a concentration of 4.8 mg g−1 in the sediment could dramatically retain SAs, which might be due to the limited transport of CNTs and their high adsorption capacities of SAs. The percentage of SAs retention in sediment became higher when CNTs existed in the inflow, suggesting that a strong CNTs-associated SAs reaction might occur in the sediment. The findings in this study indicated that CNTs in the sediment environment or river system can reduce the mobility of SAs, which should be taken into account when evaluating the potential environmental risks of SAs and CNTs.
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