[Distribution of Biodegradable Dissolved Organic Matter and Its Affecting Factors in a Typical Peri-urban Watershed in Yangtze River Delta].

Dissolved organic matter (DOM) plays key roles in the carbon biogeochemical cycle, and biodegradable dissolved organic matter (BDOM) is one of the key fractions of DOM. Rapid urbanization and intensive human activities substantially influence the distribution of DOM at the watershed scale. Identifying the spatial and temporal variability in BDOM has become an important and urgent issue of water quality control in rapid urbanization areas. However, limited studies have been conducted to explore the role of human activities on the occurrence and distribution of BDOM in peri-urban watersheds. In this study, the spatial and temporal distribution of BDOM and related affecting factors were investigated in a typical peri-urban watershed (Zhangxi watershed) located at Ningbo City in Yangtze River Delta. Water samples were collected in wet and dry seasons in 2019 based on topographic features, land use, and intensity of human activities. The BDOM were characterized by fluorescence excitation-emission matrix and parallel factor analysis (EEM-PARAFAC), and land use patterns were analyzed using the Source-Sink Landscape Model. The results of this study showed that the BDOM concentrations ranged from 0.57 to 6.80 mg·L-1. Obvious spatial and temporal heterogeneities of BDOM were found at the watershed scale, and significantly higher concentrations of BDOM were observed in the wet season than those in the dry season. Furthermore, relatively high concentrations of BDOM were found in areas with relatively higher intensive human activities. Two fluorescent components (a terrestrial humic-like substance and protein-like substance) were observed using the PARAFAC model. The results of spatial analysis showed that terrestrial humic-like fluorescent components were closely positively correlated with anthropogenic parameters (percentages of agricultural and urban land and ratio of source and sink landscapes). The results showed that the occurrence and distribution of BDOM were strongly influenced by human activities, which could provide scientific guidance for water quality control and related land management in peri-urban aquatic ecosystems.

[Relationship Between Source-Sink Landscape Pattern and Antibiotics in Surface Water in Peri-urban Watershed].

Quantitively identifying the effect of land use patterns on antibiotics in surface water has significance in maintaining water quality and protecting residents' health in urban and rural regions. In this study, a typical peri-urban watershed, located in the Yangtze River Delta, was selected as the study area. Based on surface water sampling, laboratory analysis, and source-sink landscape model (SSLM) analysis, the component and distribution characteristics of antibiotics in surface water in different sub-watersheds were analyzed. The effects of source and sink landscape patterns on antibiotic concentrations in surface water were identified. The results of this study showed substantial differences in types and concentrations of antibiotics in surface water in different sub-watersheds. The total concentrations of antibiotics in surface water ranged from 1.12 ng·L-1 to 53.74 ng·L-1. From upstream to downstream, the area of "source" landscape increased, and the area of "sink" landscape decreased based on landscape pattern analysis. The results of non-metric multidimensional scaling (NMDS) showed that sub-watersheds with similar "source-sink" landscape patterns were detected as having similar antibiotics types and concentrations in surface water. Land use composition, distance, elevation, and slope degree had substantial impacts on antibiotic concentrations in surface water. The results of this study also found that location-weighted landscape index (LWLI) was positive correlated with antibiotics concentrations in surface water based on correlation analysis and redundancy analysis. The sub-watersheds with high LWLI values usually had relatively higher antibiotic concentrations in surface water. This study indicated that optimization of "source" and "sink" landscapes at the watershed scale can decrease antibiotic contamination in surface water. Furthermore, SSLM is an effective tool in landscape optimization at the watershed scale.

[Fluorescence Characteristics and Influencing Factors of Dissolved Organic Matter (DOM) in Water and Sediment of Urban Watershed: A Case Study of Xiaojia River in Ningbo City].

Rapid urbanization has a significant impact on dissolved organic matter (DOM) in water and sediment; thus, it is important to explore the distribution characteristics and influencing factors of DOM in watersheds. Xiaojia River is a typical urban area in Beilun District of Ningbo City, Yangtze River Delta. The spectral characteristics of DOM in the water and sediment in this river were studied to examine their sources and characteristics. The DOM was analyzed by three-dimensional fluorescence spectroscopy (EEM) coupled with the parallel factor analysis (PARAFAC) model. The following results were noted. ① Four fluorescence DOM components were derived by EEM-PARAFAC:C1 represents terrestrial humus with a high molecular weight; C2 represents terrestrial humus with a low molecular weight, which was produced by biodegradation; C3 represents protein-like substances that were sensitive in a microenvironment; and C4 is terrestrial humus. ② Both new-born endogenous and terrestrial sources have large impacts on DOM components. The humification degree was very weak with a low concentration of humus. The DOM in the sediments was derived mainly from terrestrial or soil sources with small endogenous contribution with high humification. The concentration of humus in the sediments was significantly higher than that in water. ③ Redundancy analysis (RDA) showed that farmland and urban land use were the dominant environmental factors and had relatively high correlation with the water indicators. Construction land, farmland, and wetland land use positively correlated with the sediment components. Among them, urban land use had the greatest influence on the concentration parameter Fn(355) of humus-like substance C4 and the humus-like substance in sediments.

Phosphorus and oxygen co-doped composite electrode with hierarchical electronic and ionic mixed conducting networks for vanadium redox flow batteries.

The hierarchical electronic and ionic mixed conducting networks build in graphite felt electrodes possess excellent electrocatalytic activity and faster electronic and ionic conduction, resulting in an enhanced energy efficiency of vanadium redox flow batteries with durable life for 1000 cycles and a high discharge capacity of 10.1 A h L-1 at a current density of 350 mA cm-2.

[Fluorescent Dissolved Organic Matter and Its Correlation with Water Quality in a Urban River: A Case Study of the Lujiang River in Beilun, Ningbo].

Excitation-emission matrix fluorescence spectroscopy combined with fluorescence regional integration (FRI) analysis were adopted to analyze the water samples collected from the Lujiang River, which flows through the rapidly urbanizing areas of Beilun, Ningbo, in order to illuminate the composition and characteristics of the spatial distribution of fluorescent dissolved organic matter (FDOM), and further to explain its correlation with water quality in the urban river. The results showed that FDOM was composed of tyrosine-like, tryptophan-like, soluble microbial by-product-like, fulvic-like, and humic-like materials, and FDOM was dominated by protein-like components, accounting for 83.8% of the total fluorescence intensity, while humic-like components accounted for much less. The concentrations of the water quality parameters, such as total nitrogen, total phosphorus, and metals, were linearly correlated with the total fluorescence intensity of all components, indicating that FDOM was significantly related to the removal and transformation of nitrogen and phosphorus. The distribution of FDOM in different areas has the following characteristics:FDOM was low and not distinctly influenced by human activities in the upstream, while in the downstream, FDOM was high and showed the characteristics typical of that in urbanized rivers. Therefore, anthropogenic activities can greatly influence river water quality and the concentration and composition of FDOM.

[Characteristics of Dissolved Organic Matter (DOM) and Relationship with Dissolved Heavy Metals in a Peri-urban and an Urban River].

Dissolved organic matter (DOM) is ubiquitous in the aquatic environment, playing an important role in the fate of heavy metals in aquatic systems. In this study, we characterized the DOM and heavy metals and their distribution in a peri-urban river and an urban river in Ningbo city. In addition, the relationship between DOM and dissolved heavy metals was also determined. Results showed that higher DOC, CDOM, and FDOM concentrations were found in the river with the higher urbanization level. Four fluorescence peaks were identified in the excitation-emission matrix (EEM) of DOM, including fulvic acid-like fluorescence peaks A and C and protein-like fluorescence peaks B and T. The higher fluorescence intensities of peak B and T were found in the urban river, and similar trends were also found for the degree of humification and aromaticity of DOM. Similarly, concentrations of heavy metals, such as As, Cu, and Mn, were significantly higher in the urban river. Moreover, DOM had significant positive correlations with Cu, Cr, Mn, As, Zn, and Pb in the urban river, while DOM only exhibited significant positive correlations with Mn, Pb, and Cu in the peri-urban river. In conclusion, urbanization level influenced the characteristics and concentrations of CDOM in rivers which were closely related to the distribution of heavy metals.

Biochars induced modification of dissolved organic matter (DOM) in soil and its impact on mobility and bioaccumulation of arsenic and cadmium.

Biochar application has attracted great attention due to its diverse uses and benefits in the fields of environmental management and agriculture. Biochar modifies the composition of dissolved organic matter (DOM) in soil, which directly or indirectly controls the mobility of metal contaminants and their bioaccumulation. In this study, ten different hydrothermal biochars pyrolysed from mushroom waste (MSBC), soybean straw (SBBC), sewage sludge (SSBC), peanut shells (PNBC) and rice straw (RSBC) at two pyrolysis temperatures (200 °C and 350 °C) were used to investigate DOM changes in soil solution and their effects on metal availability and bioaccumulation. Biochar induced modification of soil DOM which was characterized by spectroscopic analysis of water soluble organic carbon, specific absorbance (SUVA254), UV-vis absorption, spectral slope (SR) and the absorption coefficient. Regarding rice plant growth, the biochar effects on biomass were greatly varied. Biochars (except for RSBC and MSBC) prepared at high temperature significantly (P ≤ 0.05) suppressed the availability of As and Cd in soil and their subsequent bioaccumulation in rice plants. The highest reduction (88%) in bioaccumulated As was observed in rice grown on soil amended with SBBC prepared at 350 °C (the highest temperature for hydrothermal technique). The addition of biochars (except RSBC and MSBC) prepared at high temperature markedly (p < 0.05) decreased AsIII (30-92%), while the effects on dimethylarsenic acid (DMA) and arsenate (AsV) concentrations were not significant except for SSBC350 (prepared at 350 °C) treatment. These results highlight the potential of biochar-DOM interactions as an important mechanism for suppressing the mobility and bioaccumulation of As and Cd in biochar-amended paddy agricultural systems.

[Risk assessment and analysis of polycyclic aromatic hydrocarbons in the surface sediments of Xinglin Bay Suburb Rivers of Xiamen].

The concentrations of 16 polycyclic aromatic hydrocarbons (PAHs), declared as carcinogens by USEPA, were measured in the sediment samples (n = 19) collected along Xinglin Bay rivers/canals present in Xiamen. PAHs were extracted using accelerated solvent extraction system and analyzed using gas chromatography-mass spectrometry (GC-MS). The possible sources of PAHs and their health risk were investigated. Among selected PAHs, 13 PAHs were detected in the surface sediments. Total concentrations of PAHs in the surface sediments ranged from 413.00 to 2748.81 ng x g(-1), with a mean value of 949.56 ng x g(-1). The mean concentration of highly carcinogenic compounds such as benzo [k] fluoranthene (BkF) and benzo [g, h, i] perylene (BghiP) were 69.15 ng x g(-1) and 49.86 ng x g(-1), respectively and counted for 73.68% out of the total samples. The dominant PAH compounds were 2, 3 and 4 rings and counted for 61.03% and 23.53% , respectively; while 5-6 rings containing PAHs were accounted for 15.82%. According to the results, 68.42% of samples were moderately contaminated, while 31.58% were highly contaminated with PAHs. Based on the ratios of Ant/(Ant + Phe) and Fla/(Fla + Pyr), it cleared that PAHs in surface sediments were mainly derived from fossil fuel and combustion products. Principal component analysis results and sediment quality benchmarks (mSQG-Q) were used for risk assessment of these PAH contaminated sediments. The risk SQG-Q of 16 PAHs were less than 0.50. Comprehensive content, composition and SQG-Q showed that a certain degree of ecological risks of PAH pollution existed in the surface sediments, particularly in the sites close to Xinglin Industrial Zone (2, 3, 5 and 9) and Gangtou(13), which need further research work and proper attentions.

Advances in the researches on the biological activities and inhibitors of phosphatidylinositol 3-kinase.

The PI3K/AKT/mTOR pathway is an intracellular signaling pathway, being important in apoptosis hence cancer such as breast cancer and non-small-cell lung cancer. It signaling axis controls cell proliferation and survival and has achieved major importance as a target for cancer therapy. The serine/threonine kinase Akt (also known as protein kinase B or PKB), since its initial discovery as a protooncogene, has become a major focus of attention because of its critical regulatory role in diverse cellular processes, including cancer progression and insulin metabolism. The Akt cascade is activated by receptor tyrosine kinases, integrins, B and T cell receptors, cytokine receptors, G protein coupled receptors and other stimuli that induce the production of phosphatidylinositol 3,4,5 triphosphates (PtdIns(3,4,5)P3) by phosphoinositide 3-kinase (PI3K). Therefore, PI3K plays an important role in in numerous cellular functions such as cell growth, proliferation, differentiation, motility, survival and intracellular trafficking. In this review, we introduced the structure of the PI3K, and then focused on its biological activities. In addition, we reviewed the advances in the researches of PI3K as well as related inhibitors over the last couple of decades. Finally, we also discussed the prospect and developmental trend of phosphatidylinositol 3-kinase as antitumor agents.

Design, modification and 3D QSAR studies of novel naphthalin-containing pyrazoline derivatives with/without thiourea skeleton as anticancer agents.

Two series of novel naphthalin-containing pyrazoline derivatives C1-C14 and D1-D14 have been synthesized and evaluated for their EGFR/HER-2 inhibitory and anti-proliferation activities. Compound D14 displayed the most potent activity against EGFR and A549 cell line (IC(50)=0.05 µM and GI(50)=0.11 µM), being comparable with the positive control Erlotinib (IC(50)=0.03 µM and GI(50)=0.03 µM) and more potent than our previous compounds C0-A (IC(50)=5.31 µM and GI(50)=33.47 µM) and C0-B (IC(50)=0.09 µM and GI(50)=0.34 µM). Meanwhile, compound C14 displayed the most potent activity against HER-2 and MCF-7 cell line (IC(50)=0.88 µM and GI(50)=0.35 µM), being a little less potent than Erlotinib (IC(50)=0.16 µM and GI(50)=0.08 µM) but far more potent than C0-A (IC(50)=6.58 µM and GI(50)=27.62 µM) and C0-B (IC(50)=2.77 µM and GI(50)=3.79 µM). The docking simulation was performed to analyze the probable binding models and the QSAR models were built for reasonable design of EGFR/HER-2 inhibitors at present and in future. The structural modification of introducing naphthalin moiety reinforced the combination of our compounds and the receptor, resulting in progress of bioactivity. Moreover, the replacement of thiourea skeleton by using benzene ring resulted in the slight diversity of the two series towards specific targets.

Design, synthesis and antibacterial activities of vanillic acylhydrazone derivatives as potential ß-ketoacyl-acyl carrier protein synthase III (FabH) inhibitors.

Fatty acid biosynthesis is essential for bacterial survival. FabH, ß-ketoacyl-acyl carrier protein (ACP) synthase III, is a particularly attractive target, since it is central to the initiation of fatty acid biosynthesis and is highly conserved among Gram-positive and Gram-negative bacteria. A series of acylhydrazone derivatives were synthesized and developed as potent inhibitors of FabH. This inhibitor class demonstrates strong broad-spectrum antibacterial activity. Compounds with potent antibacterial activities were tested for their Escherichia coli FabH inhibitory activity. Especially, compound E9 showed the most potent antibacterial activity with MIC values of 0.39-1.56 µg/mL against the tested bacterial strains and exhibited the most potent E. coli FabH inhibitory activity with IC(50) of 2.5 µM. Docking simulation was performed to position compound E9 into the E. coli FabH active site to determine the probable binding conformation.

Design, synthesis and biological evaluation of heterocyclic azoles derivatives containing pyrazine moiety as potential telomerase inhibitors.

Three series of novel heterocyclic azoles derivatives containing pyrazine (5a-5k, 8a-8k and 11a-11k) have been designed, synthesized, structurally determined, and their biological activities were evaluated as potential telomerase inhibitors. Among the oxadiazole derivatives, compound 5c showed the most potent biological activity against SW1116 cancer cell line (IC(50)=2.46 µM against SW1116 and IC(50)=3.55 µM for telomerase). Compound 8h performed the best in the thiadiazole derivatives (IC(50)=0.78 µM against HEPG2 and IC(50)=1.24 µM for telomerase), which was comparable to the positive control. While compound 11f showed the most potent biological activity (IC(50)=4.12 µM against SW1116 and IC(50)=15.03 µM for telomerase) among the triazole derivatives. Docking simulation by positioning compounds 5c, 8h and 11f into the telomerase structure active site was performed to explore the possible binding model. The results of apoptosis demonstrated that compound 8h possessed good antitumor activity against HEPG2 cancer cell line. Therefore, compound 8h with potent inhibitory activity in tumor growth inhibition may be a potential antitumor agent against HEPG2 cancer cell. Therefore, the introduction of oxadiazole, thiadiazole and triazole structures reinforced the combination of our compounds and the receptor, resulting in progress of bioactivity.

Design, modification and 3D QSAR studies of novel 2,3-dihydrobenzo[b][1,4]dioxin-containing 4,5-dihydro-1H-pyrazole derivatives as inhibitors of B-Raf kinase.

Two series of novel 2,3-dihydrobenzo[b][1,4]dioxin-containing 4,5-dihydro-1H-pyrazole derivatives C1-C15 and D1-D15 have been synthesized and evaluated for their B-Raf inhibitory and anti-proliferation activities. Compound C14 ((3-(4-bromophenyl)-5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methanone) showed the most potent biological activity against B-Raf(V600E) (IC(50) = 0.11 µM) and WM266.4 human melanoma cell line (GI(50) = 0.58 µM), being comparable with the positive control Erlotinib and more potent than our previous best compound, while D10 ((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)(5-(3-fluorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone) performed the best in the D series (IC(50) = 1.70 µM; GI(50) = 1.45 µM). The docking simulation was performed to analyze the probable binding models and poses and the QSAR model was built for reasonable design of B-Raf inhibitors in future. The introduction of 2,3-dihydrobenzo[b][1,4]dioxin structure reinforced the combination of our compounds and the receptor, resulting in progress of bioactivity.

Discovery and modification of sulfur-containing heterocyclic pyrazoline derivatives as potential novel class of ß-ketoacyl-acyl carrier protein synthase III (FabH) inhibitors.

A series of sulfur-containing heterocyclic pyrazoline derivatives (C1-C18; D1-D9) have been synthesized and purified (all are new except one) to be screened for FabH inhibitory activity. Compound C14 showed the most potent biological activity against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Bacillus subtilis (MIC values: 1.56-3.13 µg/mL), being comparable with the positive control, while D6 performed the best in the thiazolidinone series (MIC values: 3.13-6.25 µg/mL). They also demonstrated strong broad-spectrum antimicrobial activity. Compounds C14 and D6 exhibited the most potent E. coli FabH inhibitory activity with IC(50) of 4.6 and 8.4 µM, respectively, comparable with the positive control DDCP (IC(50)=2.8 µM). Docking simulation was performed to position compound C14 and D6 into the E. coli FabH structure active site to determine the probable binding model. The structurally modification of previous compounds and the attempt in innovative target have brought a positive progress.

Design, synthesis, biological evaluation and molecular modeling of novel 1,3,4-oxadiazole derivatives based on Vanillic acid as potential immunosuppressive agents.

In present study, a series of novel 1,3,4-oxadiazole derivatives have been designed, synthesized and purified. All of these compounds are reported for the first time, the chemical structures of these compounds were confirmed by means of (1)H NMR, ESI-MS and elemental analyses. Besides, we evaluated their immunosuppressive activity. Most of these synthesized compounds were proved to have potent immunosuppressive activity and low toxicity. Among them, the bioassay results demonstrated that compounds 5c, 5n, 5p, 5o, 6f and 6g exhibited immunosuppressive activities with IC(50) concentration range from 1.25µM to 7.60 µM against the T cells, and the IC(50) of positive control (csa) is 2.12 µM. Moreover, all the title compounds were assayed for PI3K/AKT signaling pathway inhibition using the ELISA assay. We examined the compounds with potent inhibitory activities against IL-1, IL-6 and IL-10 released in ConA-simulated mouse lymph node cells. The results showed compounds 5o and 6f displayed the most potential biological activity against T cells (IC(50)=1.25 µM and 4.75 µM for T cells). The preliminary mechanism of compound 5o inhibition effects was also detected by flow cytometry (FCM). The results of apoptosis and ELISA assay demonstrated that the immunosuppressive activity of compounds 5o and 6f against T cells may be mediated by the inhibition of PI3Kγ/AKT signaling pathway. Molecular docking was performed to position compounds 5o and 6f into PI3Kγ binding site in order to indicate the potential target.

[Roles of interleukin-10 differentiated dendritic cell of allergic asthma patients in T-lymphocyte proliferation in vitro].

OBJECTIVE: To explore the roles of interleukin (IL)-10 differentiated peripheral blood monocyte-derived dendritic cell (DC-10) of allergic asthma patients in T-lymphocytes proliferation in vitro. METHODS: From January to June 2011, 10 subjects with dust mite allergic asthma treated at Third Affiliated Hospital of Soochow University were enrolled. Their peripheral blood monocytes were isolated by Ficoll-Hypaque solution density gradient centrifugation and adherent method. And the adherent monocytes were routinely cultured with granulocyte-macrophage colony-stimulating factor (GM-CSF)+interleukin-4 (IL-4)+tumor necrosis factor-alpha (TNF-α), stimulated with/without interleukin-10 (IL-10), pulsed with dust mite allergen and finally harvested. The cell surface molecules including CD80, CD83, CD86, human leukocyte antigen (HLA)-DR and immunoglobulin-like transcript 2 (ILT2) were detected by immunofluorescent labeling and flow cytometry. And cellular functions were estimated by detecting the capacities of DC uptake antigens with fluorescein isothiocyanate (FITC)-dextran capturing assay. The IL-10 differentiation DC (DC-10) were cultured with autologous peripheral T cells (DC-10 group), either alone (DC-TNF group) or together (combined group) with autologous immunostimulatory DC (DC-TNF). And the impact of this treatment on T-cell responses was assessed for each donor by 3-(4, 5)-dimethylthiahiazo (-z-y1)-3, 5-di-phenytetrazoliumromide (MTT) assay. The production of interferon-γ (IFN-γ), IL-4, interleukin-5 (IL-5) and interleukin-13 (IL-13) were measured with the quantification of enzyme linked immunosorbent assay (ELISA) kits. RESULTS: In DC-10, the levels of some mature DC's markers (CD80, CD83, CD86 & HLA-DR) decreased, ILT2 increased and there were the higher capacities of up-taking FITC-dextran particle (72.32%±2.93% vs 54.41%±2.95%, P<0.01). Compared with the DC-TNF group (1.74±0.15), the T cell proliferation of the DC-10 group (1.06±0.18) and that of the combined group (1.34±0.16) were significantly inhibited (P<0.01). The secretion levels of IFN-γ, IL-4, IL-5 and IL-10 were (2998±141), (157±17), (2608±254) and (55±11) ng/L in the DC-10 group versus (3223±203), (149±19), (2465±183) and (88±10) ng/L respectively in the combined group. They were all significantly reduced versus (3639±209), (173±16), (2771±183) and (127±11) ng/L in the DC-TNF group (all P<0.01). CONCLUSIONS: The IL-10-treated human DC may express a tolerogenic phenotype and induce the allergen tolerance of T cells. And the induction of DC-10 represents a promising target for therapeutic intervention of effectively managing the clinical outcomes of allergic asthma.

Synthesis, biological evaluation and molecular docking studies of resveratrol derivatives possessing curcumin moiety as potent antitubulin agents.

A series of resveratrol derivatives possessing curcumin moiety were synthesized and evaluated for their antiproliferative activity against three cancer cell lines including murine melanoma B16-F10, human hepatoma HepG2 and human lung carcinoma A549. Among them, compound C5 displayed the most potent in vitro antiproliferative activity against B16-F10 with IC(50) value of 0.71 µg/mL. Compound C5 also exhibited good tubulin polymerization inhibitory activity with IC(50) value of 1.45 µg/mL. Furthermore, docking simulation was carried out to position C5 into the tubulin-colchicine binding site to determine the probable binding mode.

Synthesis, biological evaluation, and molecular docking studies of 1,3,4-oxadiazole derivatives possessing 1,4-benzodioxan moiety as potential anticancer agents.

In present study, a series of new 1,3,4-oxadiazole derivatives containing 1,4-benzodioxan moiety (6a-6s) as potential telomerase inhibitors were synthesized. The bioassay tests demonstrated that compounds 6k, 6l, 6m, 6n and 6s exhibited broad-spectrum antitumor activity with IC(50) concentration range from 7.21 µM to 25.87 µM against the four cancer cell lines, HEPG2, HELA, SW1116 and BGC823. Moreover, all the title compounds were assayed for telomerase inhibition using the TRAP-PCR-ELISA assay. The results showed compound 6k possessed the most potent telomerase activity (IC(50)=1.27 ± 0.05 µM). Docking simulation was performed to position compound 6k into the active site of telomerase (3DU6) to determine the probable binding model.

Synthesis, biological evaluation and molecular docking studies of 1,3,4-thiadiazole derivatives containing 1,4-benzodioxan as potential antitumor agents.

A series of 1,3,4-thiadiazole derivatives containing 1,4-benzodioxan (2a-2s) have been synthesized to screen for FAK inhibitory activity. Compound 2p showed the most potent biological activity against HEPG2 cancer cell line (EC(50)=10.28 µg/mL for HEPG2 and EC(50)=10.79 µM for FAK), which was comparable to the positive control. Docking simulation was performed to position compound 2p into the FAK structure active site to determine the probable binding model. The results of antiproliferative and Western-blot assay demonstrated that compound 2p possessed good antiproliferative activity against HEPG2 cancer cell line. Therefore, compound 2p with potent FAK inhibitory activity may be a potential anticancer agent against HEPG2 cancer cell.

Synthesis, biological evaluation, and molecular docking studies of resveratrol derivatives possessing chalcone moiety as potential antitubulin agents.

Twenty-three resveratrol derivatives possessing chalcone moiety were synthesized and characterized, and their biological activities were also evaluated as potential antiproliferation and tubulin polymerization inhibitors. Compound C19 exhibited the most potent activity in vitro, which inhibited the growth of HepG2, B16-F10, and A549 cell lines with IC(50) values of 0.2, 0.1, and 1.4 µg/mL, respectively. Compound C19 also exhibited significant tubulin polymerization inhibitory activity (IC(50)=2.6 µg/mL). Docking simulation was performed to position compound C19 into the tubulin-colchicine binding site to determine the probable binding mode.