cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14457/cu.the.2014.1466
title: Bromination of aromatics using hexabromoacetone

description: A novel, mild and high yielding synthetic method for the bromination of aromatics using hexabromoacetone (HBA) is disclosed. Using anisole as a template, various parameters including UV radiation, temperature, time, the substrate concentration, molar ratio of anisole: HBA and additives were explored to search for optimum conditions which led to the selective production of the corresponding 4-bromoanisole in high yield in short reaction time. Twelve aromatics were examined and found that aromatics with electron-donating group were very reactive forming di- or tri-substituted products. The regioselectivity of the reaction could be controlled by using different ratios of substrate to HBA, solvent, reaction time, or adding HBA in small portion. Several chemical probes including allylbenzene, safrole, 4′-chloroflavanone, flavone and pinostrobin were selected to investigate the scope of this reaction. The trend of the reactivity could be observed in order for the bromination towards unsaturated portion &gt; aromatic with activating group &gt; α-carbonyl group. The reaction pathway was believed to occur via Br2 generated in situ from HBA.
DOI: 10.14457/cu.the.2014.1467
title: Development of filter modified by polyelectrolyte multilayers as adsorbent for herbicides

description: At present, herbicides are used in agriculture in order to obtain higher production yields. Unfortunately, their chemical residues contaminates environment. In this study, polyelectrolyte multilayer was used to modify polypropylene membrane and water filter cartridge to enhance the effectiveness on the removal of water contaminated with paraquat and glyphosate. Poly(diallyl dimethyl ammonium chloride) (PDADMAC) as a polycations and poly(styrene sulfonic acid-co-maleic acid) (PSSMA) as polyanions and humic acid (HA) as a macromolecule were fabricated using layer-by-layer (LbL) technique. Sodium chloride concentration and pH solution were optimized to achieve the best film growth condition. The growth was monitored via Uv-Vis, FT-IR, SEM and AFM. The optimized fabrication condition delivering the thickest PDADMAC/PSSMA and PDADMAC/HA multilayers film were 1 M NaCl, HA pH 7 and PSSMA pH 5.5. However, the PDADMAC/HA could remove more herbicides comparing to PDADMAC/PSSMA. Thus, the PDADMAC/HA multilayers film was used in the performance study of the modified filters on the herbicides removal. The optimum number of the polyelectrolyte multilayers was 16th layers and flow rate was found to be at 0.5 mL/min as the best performance. Regarding paraquat removal, the maximum capacity of non-modified membrane is 8.24 ± 0.37 µg, while PDADMAC/HA modified membrane is 16.89 ± 0.45 µg (2.0-fold increase). For glyphosate removal, maximum capacity of non-modified membrane is 56.32 ± 0.54 µg and PDADMAC/HA modified membrane is 64.43 ± 0.26 µg (1.1-fold increase). The water filter cartridge was fabricated with the optimized condition previously found. For tap water, the amount of herbicides removal was increased from 0.20 ± 0.37 to 0.67 ± 0.45 mg (3.4-fold increase) for paraquat and from 1.03 ± 0.26 to 1.49 ± 0.34 mg (1.5-fold increase) for glyphosate. For groundwater, the amount of herbicides removal was increased from 0.15 ± 0.42 to 0.55 ± 0.26 (3.7-fold increase) in paraquat spiked sample and from 0.69 ± 0.25 to 1.26 ± 0.44 mg (1.8-fold increase) for glyphosate. This study showed the success on the fabrication of polyelectrolyte multilayers films on all types of substrates and the effectiveness on the removal of water contaminated with herbicides.
DOI: 10.14457/cu.the.2014.1468
title: α-glucosidase inhibitors from java tea Orthosiphon aristatus Miq

description: Diabetes is a metabolic disorder where the body fails to utilize the ingested glucose properly. Type 2 diabetes is characterized by insulin resistance, which may be combined with relatively reduced insulin secretion. An effective strategy for type 2 diabetes therapy is to suppress glucose level through inhibition of intestinal α-glucosidase. Orthosiphon aristatus (Blume) Miq. (Java tea) known in Thai as “Ya-Nuad-Meo” have been recorded for in vivo hyperglycemia. In our research, crude extracts from leaves and twigs of O. aristatus prepared by two different extraction methods-decoction and maceration were screened for a-glucosidase inhibition. Apparently, the leave extract prepared by decoction with hot water showed more potent inhibition. Bioassay-guided fractionation of the aqueous extract from leaves led to the isolation of methyl caffeate (1), 3,4-dihydroxy benzaldehyde (2), methyl rosmarinate (3) and rosmarinic acid (4). The isolated compounds inhibited maltase and sucrase with IC50 values in the range of 0.061-0.738 mM, which are equipotent to standard antidiabetic drug acarbose. Furthermore, the kinetic investigation revealed that maltase was inhibited by methyl rosmarinate and rosmarinic acid through mixed-type whereas sucrase was inhibited through mixed-type and competitive manners.
DOI: 10.14457/cu.the.2014.1469
title: Tea extracts for inhibition of Propionibacterium acnes

description: Oolong tea is a semi-oxidised Chinese tea obtained from leaves of Camellia sinensis. Although anti-bacterial activities of oolong extract against various bacteria have been reported, there is no evidence on anti-bacterial activity against Propionibacterium acnes (P. acnes), causative bacterium of skin acne. Here, it was found that the extract from oolong tea residue (the leaves that has been used in hot water) contains high amount of epigallocatechin-3-gallate (EGCG), possessed anti-oxidant, anti-inflammation, and anti-P. acnes activity (minimum inhibition concentration of 1.25 mg/ml), and minimal toxicity against mice white blood cells. Combination of this tea extract and mangosteen extract showed enhanced anti-P. acnes activity. Lastly, encapsulation of the extract into alginate bead provided beads with anti-P. acnes activity, even the beads had been kept at room temperature.
DOI: 10.14457/cu.the.2014.1470
title: Stability and nano-encapsulation of oxyresveratrol

description: The stilbene trans-oxyresveratrol is an active compound from the heartwoods of Artocarpus Lakoocha. Its stability towards light and temperature was studied compared to that of trans-resveratrol. The results revealed that trans-isomers of oxyresveratrol and resveratrol were stable towards the fluorescent light and temperature within 7 days. The UV-A radiation caused the isomerization from trans-isomer to be cis-isomer in oxyresveratrol faster than resveratrol. Cis-oxyresveratrol rapidly isomerized to be trans-oxyresveratrol via thermal process. In contrast to resveratrol, cis-resveratrol changed to be trans-resveratrol via both thermal and light pathways. Moreover, trans- and cis-isomers both of oxyresveratrol and resveratrol showed the same anti-oxidation activity. Trans-oxyresveratrol showed higher anti-tyrosinase activity than cis-oxyresveratrol while both isomers of resveratrol had low activity. Trans-oxyresveratrol-loaded nanospheres were prepared using ethyl- and methyl-cellulose blend as the polymeric shell material. The 2:1 ratio of cellulose blend and trans-oxyresveratrol gave nanospheres with the average size of 190 nm and the highest encapsulation efficiency percentage (76%). These preparing nanospheres showed a sustained release of trans-OXY at pH 5.5. In addition, trans-oxyresveratrol-loaded nanospheres can penetrated the skin barrier and accumulated at the hair folicles of the porcine ear detected by confocal laser scanning fluorescence microscopy.
DOI: 10.14457/cu.the.2014.1471
title: Anti-tyrosinase activity of protein hydrolysate from spotted babylon Babylonia areolata prepared by alkaline protease

description: In this research was designed to investigate the effect of protein hydrolysates from spotted babylon Babylonia areolata prepared by alkaline protease (Protease G6) on melanogenesis inhibition and antioxidant properties. The results revealed that the optimal condition of protein hydrolysates preparation for tyrosinase inhibitory activity was undiluted of Protease G6 (5.8×105 DU/g) at the hydrolysis time of 60 min with an IC50 value of 10.81 µg/ml and the optimal condition for antioxidant activity was 8-fold diluted of Protease G6 (7.25×104 DU/g) at 240 min hydrolysis time with an IC50 of 10.68 µg/ml. Spotted babylon hydrolysates of these two conditions were then fractioned using three different molecular weight cut-off membranes 10, 5, and 3 kDa, respectively. All fractions were evaluated for their antimelanogenesis effect by mushroom tyrosinase assay and antioxidant property by using DPPH, ABTS and NO radical scavenging. Spotted babylon hydrolysates MW &lt; 3 kDa exhibited the highest as tyrosinase inhibition for monophenolase and diphenolase activity with IC50 values of 1.758 and 8.995 µg/ml ,respectively. Spotted babylon hydrolysates MW &lt; 3 kDa also showed IC50values of 9.344, 5.689 and 10.708 µg/ml for DPPH, ABTS and NO radical scavenging. Afterward, spotted babylon hydrolystes MW &lt; 3 kDa were further assessed inhibition type on tyrosinase, cell viability assay, melanin content ,cellular tyrosinase activity assay in B16F10 melanoma cells. Kinetic studies determined that the spotted babylon hydrolysate MW &lt; 3 kDa behaved as an uncompetitive inhibitor for monophenolase and diphenolase activity, showing kinetic inhibition constant values (Ki ) of 2.21 and 11.86 µg/ml. The results demonstrated that spotted babylon hydrolysate MW &lt; 3 kDa suppressed melanin content and decresed cellular tyrosinase activity, with no cytotoxicity to B16F10 murine melanoma cells. Therefore, the spotted babylon hydrolysates could be developed as tyrosinase inhibitor and formulated in skin-whitening products for cosmetic or therapeutic use.
DOI: 10.14457/cu.the.2014.1472
title: Removal of arsenic from wastewater by co-precipitation with ferric ions and alum using experimental design approach

description: Full Factorial Design (FFD) and Central Composite Design (CCD) with Response Surface Methodology (RSM) are applied to evaluate optimized conditions for As(III) and As(V) removal from natural water by co-precipitation with either ferric chloride or aluminum sulfate. The independent and interactive effects of factors including pH and co-precipitant concentration were investigated though the linear regression model obtained by Multiple Linear Regression (MLR) technique. For FFD, predicted removal efficiencies were calculated to plot the response surface. The optimized conditions at pH 7 and 225 mg/L of ferric ions were used to remove 90 mg/L of As(III), while alum sulfate was a poor co-precipitant for As(III) removal. In the case of As(V), 225 mg/L of ferric ions and 135 mg/L of aluminum ions were suitable co-precipitant doses to remove 90 mg/L of As(V) at pH 7. In addition, CCD was used to determine the main effects of pH, ferric ions and initial arsenic concentrations. Linear, quadratic and interaction parameters for the major factors were constructed in order to build the regression function, with coefficients calculated by MLR. The function was calibrated and validated using external experimental runs. The correlation coefficients (R2) of the actual vs. predicted arsenic removal percentages were 0.9871 and 0.9478 for As(III) and As(V), respectively. Analysis of variance (ANOVA) was used to determine the significance level of these parameters. All major factors were determined to be significant, with p-values &lt;0.01. Multi-layer response surfaces were developed to determine the best conditions, having highest removal efficiency. The maximum removal efficiencies for arsenic species were approximately 100%, achieved by model prediction with a ferric ion concentration of 225 mg/L at pH 7. These optimized conditions were then applied to remove arsenic from two industrial wastewater samples, giving efficiencies of 93.98, and 91.48%. The results reveal that the chosen conditions from the RSM approach are applicable for arsenic removal from real water samples.
DOI: 10.14457/cu.the.2014.1473
title: CHEMICAL CONSTITUENTS AND CYTOTOXICITY FROM THE ROOTS OF Microcos tomentosa Smith., Garcinia cowa Roxb. AND Dalbergia velutina Benth.

description: A new 3β-O-vanilloyl-taraxerol, microcisin (2.1) and eight known compounds (2.2-2.9) were isolated from the roots of M. tomentosa. Their structures were determined by spectroscopic analysis. All isolated compounds were evaluated for their cytotoxicity against KB and HeLa cell lines. Compounds 2.1, 2.3 and 2.5 showed moderate cytotoxicity against KB cell lines with IC50 values of 24.98, 28.06 and 22.57 µM, respectively. On the other hand, compound 2.3 showed moderate cytotoxicity against HeLa cells with an IC50 value of 29.38 µM. Three new xanthones, kaennacowanols A-C (3.1-3.3) together with nineteen known xanthones (3.4-3.22) were isolated from the roots of G. cowa. Their structures were determined by spectroscopic analysis. All isolated compounds were evaluated for their cytotoxicity against KB and HeLa cell lines. Compounds 3.17 and 3.22 showed good cytotoxicity against KB cell with IC50 values of 7.97 and 9.10 µM, respectively. On the other hand, compound 3.15 showed good cytotoxicity against HeLa cell with IC50 value of 9.34 µM. Three new pterocarpans, velucarpins A-C (4.1-4.3), three new isoflavanes, kaennavelutinols A-C (5.1-5.3) and a new isoflavone glycoside, kaennavelutinose (6.1) together with eleven known compounds including three known pterocarpans (4.4-4.6), two known isoflavanes (5.4-5.5) and six known isoflavones (6.2-6.7) were isolated from the roots of D. velutina. Their structures were determined by spectroscopic analysis. All isolated compounds were evaluated for their cytotoxicity against KB and HeLa cell lines. Compounds 4.3, 4.5, 5.3 and 5.5 showed good cytotoxicity against KB and HeLa cells with IC50 values of 8.22, 8.09, 8.29, 3.47 µM and 5.99, 8.69, 9.54, 5.17 µM, respectively.
DOI: 10.14457/cu.the.2014.1475
title: Effects of amiodarone on cardiac performance in arrhythmic dogs

description: Arrhythmia is one of a serious cardiovascular problem that can lead to sudden cardiac death. In veterinary medicine, there are a few effective and safe anti-arrhythmic agents clinically available. Amiodarone is a class III potassium channel blocking agent that has prescribed more than 50 years in humans; however, there are few reports in the veterinary medicine. The drug also acts as beta-adrenergic and calcium channel antagonist which may produce adverse effects on cardiac contractility, relaxation, and thyroid functions. This study aimed to investigate the effects of amiodarone on arrhythmic control, cardiac performance, and thyroid hormone levels in dogs. Eight client-owned dogs with heart diseases were recruited from the cardiology unit, small animal teaching hospital, Chulalongkorn University. All dogs were had dilated Hearts and confirmed types of arrhythmia by Lead II ECGs and 24-hour Holter monitoring. Amiodarone were administrated at a loading dose of 10 mg/kg twice a day for 7 days, and followed by a maintenance dose of 5 mg/kg once a day. After treatment with amiodarone for 15 days, the results showed significant decreases in heart rate and total arrhythmic count (p &lt; 0.05). Proarrhythmic assessment were found insignificantly changes both transmural dispersion of ventricle repolarization and beat-to-beat variability while QT interval was tended to lengthen (p = 0.06). Echocardiograms were displayed significantly prolongation of the pre - ejection period and isovolumic contraction time (p &lt; 0.05). Moreover, Tei index tended to increase (p = 0.07). After 60 days of amiodarone treatment, both total plasma tri-iodothyronine (T3) and tetra-iodothyronine (T4) showed insignificant changes when compared with the baseline (p = 0.44 and 0.37, respectively). We conclude that the dosage of amiodarone treated in this study is effective, low risk of proarrhythmia, less negative inotropy, and fewer side effects which do not have any impact on clinical conditions. Therefore, amiodarone is safe for treated cardiac arrhythmias in dogs with organic heart diseases.
DOI: 10.14457/cu.the.2014.1476
title: Investigation of risk factors involving in feline chronic kidney disease, oxidative stress and study the effect of Antidesma acidum crude extract in feline kidney cell line

description: Chronic kidney disease (CKD) is an important disease in feline. The purposes of the study were to determine the risk factors in cats with naturally occurring CKD, to compare the oxidative stress parameters between the clinically normal client-owned cats and cats with naturally occurring CKD and to investigate the effects of the ethanol crude extract of Antidesma acidum on endothelial nitric oxide synthase (eNOS) gene expression in doxorubicin (DOX)-induced feline kidney cell lines. The study was separated into three parts. In part I, risk factors in cats with CKD were determined by interviewed two hundred and twenty-two cats’ owners through questionnaires during June 2004 to August 2013. Data about age, gender, breed, weight, types of food and clinical signs of CKD were obtained. In part II, thirteen clinically normal client-owned aged-matched cats and twenty-three naturally-occurring CKD cats were included. Blood collection was performed to measure completed blood count, blood urea nitrogen, creatinine, glutathione (GSH), glutathione peroxidase (GPx), oxidized glutathione (GSSG) and GSH/GSSG ratio. In part III, feline kidney cell lines were incubated with appropriate dose and time of DOX and A. acidum in pretreatment and post-treatment condition. Cytotoxicity assay, apoptosis and necrosis assay, oxidative stress parameters, eNOS protein and eNOS gene expression were measured. The results indicated that aging, diet and lifestyles of CKD cats were potential risk factors for CKD. Cats with naturally occurring CKD had oxidative stress when compared with age-matched control cats. Pretreatment with A. acidum can significantly increase eNOS gene and protein expression in DOX-induced feline kidney cell lines. A. acidum can protect feline kidney cells from CKD by suppressing the oxidative stress and increasing the eNOS gene production.
DOI: 10.14457/cu.the.2014.1477
title: BIODEGRADATION OF PROFENOFOS BY Pseudomonas STRAINS UNDER PRESENCES OF OXYGEN AND NITRATE

description: Profenofos pesticide contaminated in groundwater with presence of nitrate was an problematic issue potentially found in agricultural countries. This study aimed to investigate profenofos biodegradation under presence of nitrate compared to the condition with oxygen. Three isolates, Pseudomonas plecoglossicida strain PF1 (PF1), Pseudomonas aeruginosa strain PF2 (PF2) and Pseudomonas aeruginosa strain PF3 (PF3), were used. In this research, concentrations of profenofos (10-150 mg/L) and nitrate (100-300 mg/L) were varied. Duplicate batch experiments were conducted using incubating shaker at 150 rpm and room temperature for 6-8 days. The results showed that removal efficiency percentages under presence of oxygen by PF1, PF2 and PF3 ranged from 38.14 to 55.39, 31.62 to 61.22 and 34.72-63.81%, respectively whereas PF1, PF2 and PF3 was removed profenofos from 27.50 to 45.33, 39.09-75.36 and 13.78 to 48.89% under presence of nitrate, respectively. The profenofos degradation kinetics followed the first order kinetic reaction. Strains PF1 and PF3 degraded profenofos under presence of oxygen better than presence of nitrate while PF2 utilized profenofos under presence of nitrate superior than presence of oxygen (For microbial growth, strains PF1, PF2 and PF3 grew from 104 to 108 CFU/ml followed the first kinetic order for both presence of oxygen and nitrate). Although nitrate was used as an electron acceptor during profenofos degradation, nitrate could inhibit the profenofos biodegradation as well. For intermediate metabolite monitoring, under presence oxygen and nitrate, 4-bromo-2-chlorophenol and 1,1-diethylethylphenol were found. Moreover, triethyl phosphate was also found as the metabolite on profenofos degradation under presence of nitrate. This study indicated that strains PF1, PF2 and PF3 could be applied in the profenofos-contaminated environment including groundwater containing nitrate. The cultures are promising for profenofos bioremediation in the future.
DOI: 10.14457/cu.the.2014.1478
title: Anticancer and antimicrobial compounds from Xylia xylocarpa and Coscinium fenestratum and structure-activity relationship studies

description: Sandaracopimaradiene-3β,18-diol (D1), sandaracopimaradien-3-one (D2) sandaracopimaradien-3β-ol (D3) and sandaracopimaric acid (D4) were isolated from the dichloromethane extract of the heartwoods of Xylia xylocarpa (Roxb.) Taub. D1 was selected as a model for SAR study. Five derivatives: D7, D8, D15, D18 and D19 were synthesized and displayed moderate to good antibacterial activity against Staphylococcus aureus, Propionibacterium acnes, Streptococcus mutans, Streptococcus sobrinus, and Salmonella typhi. D7 and D19 revealed the best MIC as 31.2–62.5 μM to inhibit S. aureus, S. mutans, S. sobrinus, and S. typhi. Only D7 showed MBC at 62.5 μM to kill S. sobrinus. C2 was synthesized via cyclopropanation of D1 with alkynyl diazoacetate L3. The cytotoxicity of D1-D3 and their derivatives (D7, D8, D15, D18, D19 and C2) against HepG2 (liver hepatocellular carcinoma) by MTS assay displayed that D7, D15 and D18 expressed good activity with IC50 3.45±0.47, 1.00±0.47 and 0.99±0.08 μM, respectively.Berberine chloride (B1), isolated from the vines of Coscinium fenestratum (Goetgh.) Colebr., was used as a lead structure to synthesize eight derivatives B2-B9 for SAR study. Only B3 exhibited the highest antibacterial activity against Xanthomonas oryzae pv. oryzae and pv. oryzicola. B9, B8, and B7 showed good antioxidant activity (IC50 = 10.72 ± 1.76, 55.24 ± 2.24, and 87.35 ± 6.65 μM, respectively) via DPPH assay. For cytotoxicity assay against human fibrosarcoma cells (HT1080) using MTT regent, the sequence of IC50 at 7-day treatment stated that B1 &lt; B9 &lt; B7 (0.44 ± 0.03, 2.88 ± 0.23, and 6.05 ± 0.64 μM, respectively). B7 and B9 showed approximately the same level of CAT expression and significantly up-regulation of SOD expression in a dose-dependent manner compared to B1 treatment for 7-day exposure using reverse transcription-polymerase chain reaction (RT-PCR) assay. These findings displayed better direct-antioxidant activity of the derivatives containing phenolic groups (B7-B9) than B1 in a cell-free system. For cell-based system, B1 was able to express better cytotoxic activity than its derivatives (B7-B9), whereas B7 and B9 showed better up-regulation of SOD gene expression.
DOI: 10.13139/olcf/1650650
title: SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)

description: A set of 24 protein structures/complexes from the SARS CoV-2 proteome and inputs prepared for simulation using the CHARMM36m forcefield in PDB and gromacs formats. Each system contains a pdb and gromacs top and related input files necessary for running a temperature replica-exchange simulation. In addition, we also include: charmm PSF files (generated from the gromacs topology), a list of temperatures at which replica-exchange simulations were done (tempRamp), example gromacs run input mdp files, and initial minimized structures where available (minimized.pdb).