Journal of Chemistry The latest articles from Hindawi Publishing Corporation © 2016 , Hindawi Publishing Corporation . All rights reserved. Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives Sun, 28 Aug 2016 11:43:24 +0000 Molecular modeling results reported in this paper are crucial in highlighting the quantitative relationship between the optimized structure and computed molecular properties related to four newly synthesized uracil derivatives with promising biological potential as anticancer bioactive agents. Moreover, 5-fluorouracil (5-FU) and its tautomers and thiouracils molecular properties are studied and correlated with their biological activities. The great medical importance of these and similar molecular systems requires research on their quantitative structure-activity relationships (QSAR) in order to further improve our knowledge about how receptor binding, selectivity, and pharmacological effects are achieved. Modeling is performed in the ground and the first singlet excited states using density functional theory (DFT) and its time-dependent extension (TD-DFT), respectively. Yousra Abdel-Mottaleb and M. S. A. Abdel-Mottaleb Copyright © 2016 Yousra Abdel-Mottaleb and M. S. A. Abdel-Mottaleb. All rights reserved. Physicochemical Characteristics of River Water Downstream of a Large Tropical Hydroelectric Dam Sun, 28 Aug 2016 06:27:54 +0000 Water quality in the downstream river of a hydroelectric dam may be affected by the structural design and operation. To date, little is known about the water quality downstream of the largest dam in Malaysia, the Bakun hydroelectric dam. Therefore, the objective of the study was to determine the water quality downstream of the dam when the spillway was closed and when it was opened. Results of the study indicate that the dam plays a significant role in regulating the water quality downstream of it. When the spillway was closed, pH and oxygen were lower in the river where DO was below 5 mg/L. When the spillway was opened, the water quality improved in terms of oxygen content (>8.0 mg/L), total sulphide (TS), and chemical oxygen demand (COD) but deteriorated in terms of five-day biochemical oxygen demand (BOD5), total ammonia nitrogen (TAN), and total phosphorus (TP). Additionally, the intensity of the impacts, particularly BOD5, COD, and TAN, shows a declining trend as distance from the dam increases. This study shows that impacts on the water quality extend to a distance of 32 km from the dam particularly turbidity and DO and opening the spillway changes the water quality significantly. Teck-Yee Ling, Chen-Lin Soo, Teresa Lee-Eng Heng, Lee Nyanti, Siong-Fong Sim, and Jongkar Grinang Copyright © 2016 Teck-Yee Ling et al. All rights reserved. Harmful Chemicals in the Environment 2016 Thu, 25 Aug 2016 16:27:12 +0000 Jian Lu, Patrick C. Wilson, Xianghua Wen, Qiang Jin, and Jun Wu Copyright © 2016 Jian Lu et al. All rights reserved. Use of Moringa oleifera (Moringa) Seed Pods and Sclerocarya birrea (Morula) Nut Shells for Removal of Heavy Metals from Wastewater and Borehole Water Thu, 25 Aug 2016 13:05:53 +0000 Use of nonedible seed pods of Moringa oleifera (Moringa) tree and nutshells of Sclerocarya birrea (Morula) tree for removal of selected metal ions (lead, cadmium, copper, manganese, iron, zinc, and magnesium) from wastewater and borehole water samples was investigated. Removal parameters such as contact time, pH, temperature, particle size, sorbent dose, and initial metal concentration were optimized. Determination of residual metal ions after employing sorbent was done using flame atomic absorption spectroscopy (FAAS). Using 200 ng synthetic metal ion mixture in 50 mL of water sample, the optimized parameters for Moringa seed pods were 60 min contact time, 1.0 g of sorbent dose, pH 8, 100 μm sorbent particle size, and extraction temp 35°C. While using Morula nutshells, the optimized conditions were 120 min contact time, 2.0 g sorbent dose, pH 8, 100 μm sorbent particle size, and extraction temp of 35°C. The removal efficiency of acid treated sorbents was compared to that of untreated sorbents and it was found to be higher for acid treated sorbents. These nonedible plant parts for Morula and Moringa plants are proposed as a cheap, simple, and an effective alternative for purification of water contaminated with heavy metals. Irene Wangari Maina, Veronica Obuseng, and Florence Nareetsile Copyright © 2016 Irene Wangari Maina et al. All rights reserved. Colloidal Gold Probe-Based Immunochromatographic Strip Assay for the Rapid Detection of Microbial Transglutaminase in Frozen Surimi Wed, 24 Aug 2016 18:02:45 +0000 Adding microbial transglutaminase (MTGase) to frozen surimi to enable the surimi to be sold as a higher-grade product at a higher price defrauds surimi product manufacturers and undercuts legitimate industry prices. Therefore, it is important to develop an accurate method of detecting the presence of MTGase in surimi. In this study, an immunochromatographic strip assay with a colloidal gold antibody probe was successfully developed and used to rapidly and qualitatively detect MTGase in surimi samples. The results were obtained in less than 10 min. The limit for the qualitative detection of MTGase using the immunochromatographic strip assay was identified as 1.0 μg/mL. The results of the immunochromatographic strip analysis of frozen surimi samples were verified by comparison with the results of a sandwich enzyme-linked immunosorbent assay. The colloidal gold probe-based immunochromatographic strip assay was thus found to be a rapid, economical, and user friendly method of detecting MTGase in surimi. Daming Fan, Yi Li, Zhennan Gu, Jianlian Huang, Wenguo Zhou, Wenhai Zhang, Jianxin Zhao, and Hao Zhang Copyright © 2016 Daming Fan et al. All rights reserved. Highly Sensitive Micellar Enhanced Spectrofluorimetric Method for Determination of Mirtazapine in Tablets and Human Urine: Application to In Vitro Drug Release and Content Uniformity Test Wed, 24 Aug 2016 08:45:22 +0000 A highly sensitive and simple micelle enhanced spectrofluorimetric method was developed for assaying mirtazapine (MRZ) in REMERON® tablets and spiked human urine directly without the need of derivatizing agent. The basis of the current procedure is the examination of the relative fluorescence intensity (RFI) of MRZ in sodium lauryl sulphate (SLS) micellar medium. The RFI of MRZ in water was enhanced markedly on addition of SLS. The RFI was measured at 403 nm after excitation at 320 nm. The fluorescence-concentration relationship was linear over the range 1–500 ng/mL, with lower detection limit of 0.399 ng/mL. The proposed method was successfully applied to the determination of MRZ in dosage form and spiked human urine. Recovery percentages of MRZ utilizing the current method were , , and % for pure powder, pharmaceutical dosage form, and spiked human urine, respectively. The application of the proposed method was extended to test content uniformity and the in vitro drug release of REMERON tablets, according to USP guidelines. Hany W. Darwish, Ahmed H. Bakheit, and Raed M. Alharbi Copyright © 2016 Hany W. Darwish et al. All rights reserved. Ultrasonic-Assisted Synthesis of Two t-Butoxycarbonylamino Cephalosporin Intermediates on SiO2 Tue, 23 Aug 2016 13:45:48 +0000 Herein, we describe a facile and high efficient strategy for the synthesis of two forms of the 7β-t-butoxycarbonylamino-3-chloromethyl-3-cephem-4-carboxylates using ultrasonic irradiation. By SiO2 as weak Lewis acid catalyst, 4-methoxybenzyl 7β-t-butoxycarbonylamino-3-chloromethyl-3-cephem-carboxylate (Boc-ACLE) and benzhydryl 7β-t-butoxycarbonylamino-3-chloromethyl-3-cephem-4-carboxylate (Boc-ACLH) were successfully synthesized through the efficient protection of the N-t-butoxycarbonyl (N-Boc), and the reactions occurred at low temperature requiring short reaction times and exhibiting excellent isolated yields (96% and 96.2%, resp.). The advantages of this reaction route including the usage of economical reagents and mild reaction conditions and high isolated yield make the two significant t-butoxycarbonylamino cephalosporin intermediates possible in large-scale production. Feng Xue, Yibin Wei, Shengui Ju, and Weihong Xing Copyright © 2016 Feng Xue et al. All rights reserved. Relationship between Sowing Time, Variety, and Quality in Safflower Sun, 21 Aug 2016 12:03:36 +0000 This research was carried out to determine the rates of protein and oil production and fatty acid composition and their correlation coefficients in four safflower cultivars (Remzibey, Dincer, Balci, and Yenice) sown in the autumn and spring from 2013 to 2015. The experiment was carried out using split plots in a randomized block design and was replicated 3 times. The study found protein production rates between 15.20 and 18.08%, oil production rates between 24.58 and 31.99%, palmitic acid production rates between 5.93 and 7.01%, stearic acid production rates between 2.13 and 2.53%, oleic acid production rates between 12.08 and 31.58%, linoleic acid production rates between 78.61 and 59.08%, and linolenic acid production rates between 0.11 and 0.15%. Higher seed oil content values were obtained from spring sowing compared to autumn sowing (27.42% and 26.10%), and, in terms of both the evaluated sowing times and cultivars, the highest oil production rates were found in the Balci cultivar (32.20% and 31.78%) for both sowing times. It was determined that there is a positive and significant () relationship between oil with protein production rates but a negative and significant relationship between oil and linolenic acid production rates (). The oleic acid production rate was strongly negatively and significantly correlated with the linoleic acid production rate (). Mehmet Oz Copyright © 2016 Mehmet Oz. All rights reserved. Substituent Effects on Regioselectivity of the Diels-Alder Reactions: Reactions of 10-Allyl-1,8-dichloroanthracene with 2-Chloroacrylonitrile, 1-Cyanovinyl Acetate and Phenyl Vinyl Sulfone Sun, 21 Aug 2016 11:30:55 +0000 Diels-Alder reaction of 10-allyl-1,8-dichloroanthracene (3) with 2-chloroacrylonitrile (4) and 1-cyanovinyl acetate (5) gives exclusively the ortho isomer while its reaction with phenyl vinyl sulfone (10) yields a mixture of two isomeric adducts with priority to ortho isomer. The reactions proceeded under microwave condition in xylene. Configurations of these isomers have been assigned with the help of NMR spectra. The results indicated that the steric effect is dominating toward the isomer regioselectivity in the Diels-Alder reaction of the present compounds. Mujeeb A. Sultan and Usama Karama Copyright © 2016 Mujeeb A. Sultan and Usama Karama. All rights reserved. Uncatalysed Production of Coumarin-3-carboxylic Acids: A Green Approach Thu, 18 Aug 2016 16:36:11 +0000 A green contribution in short reaction times with moderate yields to produce coumarin-3-carboxylic acids is offered. Five different modes to activate the reactions (microwave, near-infrared, mechanical milling, and ultrasound) were compared with mantle heating in the presence or absence of ethanol, a green solvent. Near-infrared and microwave irradiations deliver the best yields in contrast to ultrasound and mechanical milling; moreover, these four processes offered shorter reaction times in comparison with the conventional mantle heating method. It is also important to highlight that the obtained molecules were produced without the requirement of a catalyst and two nonconventional energies forms are presented as new processes. Joel Martínez, Lilibeth Sánchez, F. Javier Pérez, Vladimir Carranza, Francisco Delgado, Leonor Reyes, and René Miranda Copyright © 2016 Joel Martínez et al. All rights reserved. Synthesis, Characterization, Thermochromism, and Photochromism of Aromatic Aldehyde Hydrazone Derivatives Thu, 18 Aug 2016 15:32:07 +0000 The Schiff bases N-(5-phenylthiazole-2-yl)-2-hydroxylnaphthaldehydehydrazone (1), N-(4′-chloro-5-phenylthiazole-2-yl)-2-hydroxylnaphthaldehydehydrazone (2), and N-(4′-nitro-5-phenylthiazole-2-yl)-2-hydroxylnaphthaldehydehydrazone (3) were synthesized. These compounds were characterized by using IR, 1H NMR, 13C NMR, and MS. The photochromism of the compounds was investigated by IR and UV-visible spectrometry which is time variable under irradiation of 254 nm UV light. The thermochromism of the compounds was studied using temperature-variable IR, UV-visible spectrometry, TG, and differential scanning calorimetry (DSC). The results suggested that compound 2 showed thermochromism properties and compounds 2 and 3 displayed photochromism properties. The relationship between the substituents species and photochromic or thermochromic properties of these compounds was revealed as well. ShaoPing Zhu, Yuan Chen, Jun Sun, YuTing Yang, and ChuanJun Yue Copyright © 2016 ShaoPing Zhu et al. All rights reserved. Influence of Controlled Drainage on the Groundwater Nitrogen and Phosphorus Concentration at Jointing-Booting Stage of Wheat Thu, 18 Aug 2016 09:35:31 +0000 The effect of controlled drainage on nitrogen (N) and phosphorus (P) emission at jointing-booting stage of winter wheat was studied in 2007-2008. The conventional subsurface drainage was taken as the control (T5). The groundwater depth was naturally drained to 400 mm and 800 mm below the soil surface within 3 days at the jointing-booting stage, after the water level was kept at 100 mm for 1 day (T1, T2) and 3 days (T3, T4) from the soil surface. Results showed that controlled drainage could significantly reduce the concentration of P and N in groundwater. Compared to T5, the four controlled treatments could significantly decrease the concentration of TP, -N, and -N. The highest concentration reduction for TP and -N was observed under T4 and T1, which reached 64.9% and 73.2%, respectively. As for the concentration of -N, the highest reduction was obtained under T2. The change of TP concentration was significantly affected by the interaction of submergence time and drain depth, while the influence of controlled drainage on -N concentration was not significant. The submergence time, drain depth, and the interaction of submergence time and drain depth had significant effect on the change of concentration of -N. Jin-tao Cui, Guang-cheng Shao, Shuang-en Yu, and Xi Cheng Copyright © 2016 Jin-tao Cui et al. All rights reserved. Thermodynamic Feasibility of Hydrogen-Rich Gas Production Supported by Iron Based Chemical Looping Process Thu, 18 Aug 2016 06:28:49 +0000 The continuously increasing oil prices as well as stronger environmental regulations regarding greenhouse emissions made the greatest economic powers search a new, price competitive, and environment friendly energy carrier, such as hydrogen. The world research activities in these terms focus on the development of integrated hydrogen and power generating technologies, particularly technologies of hydrogen production from various carbonaceous resources, like methane, coal, biomass, or waste, often combined with carbon dioxide capture. In the paper the thermodynamic analysis of the enhancement of hydrogen production in iron based chemical looping process is presented. In this method, iron oxide is first reduced to iron with a reducing agent, such as carbon oxide, hydrogen, or mixture of both gases (synthesis gas), and then, in the inverse reaction with steam, it is regenerated to iron oxide, and pure stream of hydrogen is produced. Grzegorz Słowiński and Adam Smoliński Copyright © 2016 Grzegorz Słowiński and Adam Smoliński. All rights reserved. Comparison of Two Soy Globulins on the Dynamic-Mechanical Properties of the Dough and the Quality of Steamed Bread Tue, 16 Aug 2016 13:15:28 +0000 To investigate the effect of the soy protein concentrate (CSP) and 7S and 11S soy globulin on wheat dough and steamed bread (SB), mixing properties of the dough were assessed by farinograph and dynamic-mechanical analyzer (DMA). The quality attributes of SB were assessed by texture profile analyzer (TPA), sensory analysis, and scanning electron microscope (SEM). The results showed that CSP, 7S, or 11S (each from 2.0 to 4.0%) significantly decreased gluten content (from 29.4 to 26.0, 36.7 to 31.8, and 31.6 to 30.7%), when those were added to wheat flour. The CSP/wheat dough stability was increased (from 6.5 to 8.4, 6.5 to 8.5, and 6.5 to 8.3 min) and the degree of softening was decreased (from 71.0 to 68.0, 71.0 to 64.0, and 71.0 to 62.0 min), but 7S or 11S had the opposite result. Moreover, the ratio of 7S and 11S has a significant effect on the quality of the dough. The storage modulus and loss modulus of soy/wheat dough decreased in the order of CSP, control, 11S soy globulin, and 7S soy globulin. The hardness, chewiness, and cohesiveness of SB decreased in the order of control, CSP, 11S soy globulin, and 7S soy globulin. Microstructure demonstrated that gluten network was interfered by SPC, 7S, and 11S soy protein, which was in agreement with the texture analysis index. The quality of SB with 3% 11S was the best in texture, microstructure, and sensory. These findings indicate that 11S has the potential to be used as a special soy protein for SB making. Xue-Li Gao, Fu-Sheng Chen, Li-Fen Zhang, Guan-Hao Bu, and Ming-Tao Fan Copyright © 2016 Xue-Li Gao et al. All rights reserved. Synthesis and Biological Evaluation of Novel Piperazine Containing Hydrazone Derivatives Wed, 10 Aug 2016 10:44:33 +0000 Some hydrazone derivatives were synthesized and their potential anticholinesterase activities were examined. A series of eleven new compounds of N′-(2,4-disubstitutedbenzylidene)-2-(4-(4-nitrophenyl)piperazin-1-yl)acetohydrazide derivatives were obtained via reaction of 2-[4-(4-nitrophenyl)piperazin-1-yl]acetohydrazide with aromatic aldehydes. The chemical structures of the compounds were enlightened by FT-IR, 1H-NMR, 13C-NMR, and HRMS (ESI) spectral data. The inhibition potency of the compounds 3a–k against AChE and BuChE was measured and evaluated using a modification of Ellman’s spectrophotometric method. Among the tested compounds, compound 3c was assigned to be the most active derivative. Galantamine was used as a standard drug. Betül Kaya, Yusuf Özkay, Halide Edip Temel, and Zafer Asım Kaplancıklı Copyright © 2016 Betül Kaya et al. All rights reserved. Experimental Investigation of Coal Dust Wettability Based on Surface Contact Angle Wed, 10 Aug 2016 10:13:14 +0000 Wettability is one of the key chemical properties of coal dust, which is very important to dedusting. In this paper, the theory of liquid wetting solid was presented firstly; then, taking the gas coal of Xinglongzhuang coal mine in China as an example, by determination of critical surface tension of coal piece, it can be concluded that only when the surface tension of surfactant solution is less than 45 mN/m can the coal sample be fully wetted. Due to the effect of particle dispersity, compared with the contact angle of milled coal particle, not all the contact angles of screened coal powder with different sizes have a tendency to increase. Furthermore, by the experiments of coal samples’ specific surface areas and porosities, it can be achieved that the volume of single-point total pore decreases with the gradual decreasing of coal’s porosity, while the ultramicropores’ dispersities and multipoint BET specific surface areas increase. Besides, by a series of contact angle experiments with different surfactants, it can be found that with the increasing of porosity and the decreasing of volume percentage of ultramicropore, the contact angle tends to reduce gradually and the coal dust is much easier to get wetted. Gang Zhou, Han Qiu, Qi Zhang, Mao Xu, Jiayuan Wang, and Gang Wang Copyright © 2016 Gang Zhou et al. All rights reserved. Fucofuroeckol-A from Eisenia bicyclis Inhibits Inflammation in Lipopolysaccharide-Induced Mouse Macrophages via Downregulation of the MAPK/NF-κB Signaling Pathway Wed, 10 Aug 2016 07:29:47 +0000 Fucofuroeckol-A (FF) isolated from an edible perennial brown seaweed Eisenia bicyclis was shown to be potent anti-inflammatory agents. FF suppressed the production of nitric oxide (NO) and prostaglandin E2 (PGE2) and the expression of inducible nitric oxide synthase and cyclooxygenase-2 dose dependently in lipopolysaccharide- (LPS-) induced RAW 264.7 mouse macrophages. An enzyme-linked immunosorbent assay and cytometric bead array assay demonstrated that FF significantly reduced the production of proinflammatory cytokines, such as interleukin-6 and tumor necrosis factor-α, and that of the monocyte chemoattractant protein-1. Moreover, FF reduced the activation of nuclear factor κB (NF-κB) and mitogen-activated protein kinases (MAPKs). These results strongly suggest that the inhibitory effects of fucofuroeckol-A from E. bicyclis on LPS-induced NO and PGE2 production might be due to the suppression of the NF-κB and MAPK signaling pathway. Sang-Hoon Lee, Sung-Hwan Eom, Na-Young Yoon, Moon-Moo Kim, Yong-Xin Li, Sang Keun Ha, and Se-Kwon Kim Copyright © 2016 Sang-Hoon Lee et al. All rights reserved. Effects of Cu(II) on the Adsorption Behaviors of Cr(III) and Cr(VI) onto Kaolin Sun, 07 Aug 2016 06:52:44 +0000 The adsorption of Cr(III) or Cr(VI) in the absence and presence of Cu(II) onto kaolin was investigated under pH 2.0–7.0. Results indicated that the adsorption rate was not necessarily proportional to the adsorption capacity. The solutions’ pH values played a key role in kaolin zeta potential , especially the hydrolysis behavior and saturation index of heavy metal ions. In the presence of Cu(II), reached the maximum adsorption capacity of 0.73 mg·g−1 at pH 6.0, while the maximum adsorption capacity for the mixed Cr(VI) and Cu(II) system () was observed at pH 2.0 (0.38 mg·g−1). Comparing the adsorption behaviors and mechanisms, we found that kaolin prefers to adsorb hydrolyzed products of Cr(III) instead of Cr3+ ion, while adsorption sites of kaolin surface were occupied primarily by Cu(II) through surface complexation, leading to Cu(II) inhibited Cr(VI) adsorption. Moreover, Cr(III) and Cr(VI) removal efficiency had a positive correlation with distribution coefficient . Cr(III) and Cr(VI) removal efficiency had a positive correlation with distribution coefficient and that of adsorption affinities of Cr(III) or Cr(VI) on kaolin was found to be Cr(III) < Cr(III)-Cu(II) and Cr(VI) > Cr(VI)-Cu(II). Juanjuan Liu, Xiaolong Wu, Yandi Hu, Chong Dai, Qin Peng, and Dongli Liang Copyright © 2016 Juanjuan Liu et al. All rights reserved. Transformations, Treatment, and Prevention of Water Pollutants Thu, 04 Aug 2016 08:54:57 +0000 José L. Campos, Anuska Mosquera-Corral, Ángeles Val del Río, and Marisol Belmonte Copyright © 2016 José L. Campos et al. All rights reserved. Theoretical Insights into Three Types of Oxidized Starch-Based Adhesives: Chemical Stability, Water Resistance, and Shearing Viscosity from a Molecular Viewpoint Thu, 04 Aug 2016 07:54:06 +0000 To better understand the origin and difference associated with chemical stability, water resistance, and shearing viscosity of three types of different oxidized modified starch-based adhesives, a detailed theoretical investigation from a molecular viewpoint has been performed using the AM1 semiempirical level and the DFT-B3LYP level, respectively. As a result, our findings suggest that, by Mulliken population analysis (MPA), frontier orbital analysis, and electrostatic potential (EP) analysis based on B3LYP/6-31G calculations, the chemical stability, water resistance, and shearing viscosity of the oxidized modified starch-based adhesives are uniformly improved and corresponding difference for each property presents an identical order: the oxidized grafted cross-linked starch-based adhesive > the oxidized grafted starch-based adhesive > the oxidized starch-based adhesive, which is well consistent with experimental results. Liang Junxi, Su Qiong, Zhao Yamin, and Wang Yanbin Copyright © 2016 Liang Junxi et al. All rights reserved. Removal Characteristics of Organic Pollutants from Eutrophic Raw Water by Biological Pretreatment Reactors Tue, 02 Aug 2016 14:21:20 +0000 Two biological contact oxidation reactors, cascade biofilm reactor (CSBR) and one-step biofilm reactor (OSBR), were used in this paper for pretreatment of eutrophic water from Lake Taihu in China. The CSBR was more effective and stable for eutrophic water treatment than OSBR, in terms of extracellular microcystin-LR, chlorophyll-a, DOC, and biodegradable dissolved organic carbon (BDOC) removal. Removal efficiencies of extracellular microcystin-LR and chlorophyll-a were 75.8% and 59.7% in CSBR and 60.5% and 53.0% after 2 h in OSBR. CSBR had much higher removal efficiency (34.3%) than OSBR (22.7%) for DOC, and CSBR could remove 67% BDOC, accounting for 34% of total DOC in source water. 11.5% of DOC was removed through means other than biological degradation, such as biofilm adsorption and bioflocculation. In CSBR at 5.5~13°C, 57.5% of atrazine was removed at 2 h hydraulic retention time, with background concentration of 136.5 ng/L. Meanwhile, removal efficiencies of three phthalic acid esters (PAEs) (dimethyl phthalate, di-(2-ethylhexyl) phthalate, and di-n-butyl phthalate) were 78.7%, 52.4%, and 85.3%, respectively. Only 35.2% of polycyclic aromatic hydrocarbons (PAHs) could be removed by CSBR with initial concentration of 21.5 μg/L. The results indicated that CSBR is effective in low-molecular-weight organic pollution pretreatment and provides benefits in terms of effluent quality. Guangcan Zhu, Zhonglian Yang, and Xiwu Lu Copyright © 2016 Guangcan Zhu et al. All rights reserved. Photodegradation of Sulfadiazine in Aqueous Solution and the Affecting Factors Sun, 31 Jul 2016 06:09:16 +0000 Knowledge about photochemical behavior of sulfonamides under UV light is limited. In this study, photodegradation of sulfadiazine in water by ultraviolet (UV) light was studied using a 300 W, 365 nm UV lamp. The degradation process followed well the first-order kinetics, with a half-life of 9.76 min in water with air saturation. The photodegradation was slower at acidic pH 4.52 than at pH 6.98 and pH 8.90. Addition of H2O2 and nitrate enhanced the photodegradation rate, while addition of ethanol, nitrite, sulfate, and bicarbonate depressed the reaction rate. This study suggested that sulfadiazine photodegradation under UV light is generally favored by the attack of hydroxyl radicals. Xuesen Bian and Jibing Zhang Copyright © 2016 Xuesen Bian and Jibing Zhang. All rights reserved. Theoretical Study of Phosphoethanolamine: A Synthetic Anticancer Agent with Broad Antitumor Activity Thu, 28 Jul 2016 07:51:15 +0000 Cancer is a major public health problem with limited success of available treatments, pointing to the need for new strategies to be developed. Phosphoethanolamine exhibits broad antitumor activity in a variety of tumor cells and potent inhibitor effects on tumor progress in vivo. Once-used organophosphates inhibit acetylcholinesterase (AChE), resulting in toxic effects to the user. As this group is present in phosphoethanolamine, we perform prediction of the in silico metabolism of phosphoethanolamine and submit this series to a docking study on AChE. A total of 10 metabolites were indicated by the prediction, including ammonia and hydroxylamine, which were not included in the study. Using a group of 8 organophosphorus whose pIC50 values ranged from 5.92 to 9.47 as template, we observed that no compound present in the phosphoethanolamine series had a binding energy lower than that of organophosphorus, suggesting that the series has low inhibitory power on AChE. In light of this, we conclude that phosphoethanolamine and its predicted metabolites do not significantly inhibit AChE to cause a cholinergic crisis. This finding highlights the importance of investigating this compound as lead for potential anticancer agents. Vitor Prates Lorenzo, Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, and Marcus Tullius Scotti Copyright © 2016 Vitor Prates Lorenzo et al. All rights reserved. Blending Influence on the Conversion Efficiency of the Cogasification Process of Corn Stover and Coal Thu, 28 Jul 2016 07:48:00 +0000 Characterizations of biomass and coal were undertaken in order to compare their properties and determine the combustion characteristics of both feedstocks. The study was also intended to establish whether the biomass (corn stover) used for this study is a suitable feedstock for blending with coal for the purpose of cogasification based on composition and properties. Proximate and ultimate analyses as well as energy value of both samples including their blends were undertaken and results showed that corn stover is a biomass material well suited for blending with coal for the purpose of cogasification, given its high volatile matter content which was measured and found to be 75.3% and its low ash content of 3.3% including its moderate calorific value of 16.1%. The results of the compositional analyses of both pure and blended samples of corn stover and coal were used to conduct computer simulation of the cogasification processes in order to establish the best blend that would result in optimum cogasification efficiency under standard gasifier operating conditions. The final result of the cogasification simulation process indicated that 90% corn stover/10% coal resulted in a maximum efficiency of about 58% because conversion was efficiently achieved at a temperature that is intermediate to that of coal and corn stover independently. Anthony Ike Anukam, Sampson Ntshengedzeni Mamphweli, Polycarp Sbusiso Mabizela, and Edson Leroy Meyer Copyright © 2016 Anthony Ike Anukam et al. All rights reserved. Surface Modification of Polypropylene Membrane Using Biopolymers with Potential Applications for Metal Ion Removal Mon, 25 Jul 2016 08:38:26 +0000 This work aims to present the modification of polypropylene (PP) membranes using three different biopolymers, chitosan (CHI), potato starch (PS), and cellulose (CEL), in order to obtain three new materials. The modified membranes may be degraded easier than polypropylene ones and could be used as selective membranes for metal ions removal, among other applications. For this purpose, the UV energy induced graft copolymerization reaction among polypropylene membrane, acrylic acid, benzophenone (as photoinitiator), and the biopolymer (CHI, PS, or CEL) was conducted. The results of FT-IR-ATR, XRD, TGA, DSC, SEM, BET, and AFM analyses and mechanical properties clearly indicate the successful modification of the membrane surface. The change of surface wettability was monitored by contact angle. The grafting reaction depends on natural polymer, reaction time, and concentration. In order to prove the potential application of the modified membranes, a preliminary study of sorption of metal ion was carried out. For this purpose, the PP-CHI membrane was chosen because of the high hydrophilicity, proportionate to -OH and NH2; these groups could act as ligands of metal ions, provoking the interaction between PP-CHI and M+ (PP-CHI-M+) and therefore the metal ion removal from water. Omar Alberto Hernández-Aguirre, Alejandra Núñez-Pineda, Melina Tapia-Tapia, and Rosa María Gómez Espinosa Copyright © 2016 Omar Alberto Hernández-Aguirre et al. All rights reserved. Comparison of Neuroprotective and Cognition-Enhancing Properties of Hydrolysates from Soybean, Walnut, and Peanut Protein Mon, 25 Jul 2016 06:39:57 +0000 Hydrolysates were prepared from soybean, walnut, and peanut protein by papain, respectively. Their amino acid compositions and molecular weight distributions, the effects of various hydrolysates on H2O2-induced injury PC12 cells, and cognition of mice were investigated, respectively. Results showed that the three hydrolysates were dominated by the peptides with 1–3 KDa with large amount of neurotrophic amino acids. All the hydrolysates exhibited much stronger inhibitory activity against H2O2-induced toxicity than cerebrolysin, and soy protein hydrolysate showed the highest activity. Moreover, the hydrolysates also could reduce the rate of nonviable apoptotic cells at the concentration of 2 mg/mL. The test of animal’s cognition indicated that three hydrolysates could present partly better effect of improving recurred memory ability of normal mice and consolidated memory ability of anisodine-treated mice than piracetam. Therefore, soybean, walnut, and peanut protein hydrolysates were recommended as a potential food raw material for prevention or treatment of neurodegenerative disorders. Wenzhi Li, Tiantian Zhao, Jianan Zhang, Changping Wu, Mouming Zhao, and Guowan Su Copyright © 2016 Wenzhi Li et al. All rights reserved. Numerical Simulation and Optimization of Enhanced Oil Recovery by the In Situ Generated CO2 Huff-n-Puff Process with Compound Surfactant Thu, 21 Jul 2016 11:40:05 +0000 This paper presents the numerical investigation and optimization of the operating parameters of the in situ generated CO2 Huff-n-Puff method with compound surfactant on the performance of enhanced oil recovery. First, we conducted experiments of in situ generated CO2 and surfactant flooding. Next, we constructed a single-well radial 3D numerical model using a thermal recovery chemical flooding simulator to simulate the process of CO2 Huff-n-Puff. The activation energy and reaction enthalpy were calculated based on the reaction kinetics and thermodynamic models. The interpolation parameters were determined through history matching a series of surfactant core flooding results with the simulation model. The effect of compound surfactant on the Huff-n-Puff CO2 process was demonstrated via a series of sensitivity studies to quantify the effects of a number of operation parameters including the injection volume and mole concentration of the reagent, the injection rate, the well shut-in time, and the oil withdrawal rate. Based on the daily production rate during the period of Huff-n-Puff, a desirable agreement was shown between the field applications and simulated results. Yong Tang, Zhengyuan Su, Jibo He, and Fulin Yang Copyright © 2016 Yong Tang et al. All rights reserved. Green Production of Indolylquinones, Derivatives of Perezone, and Related Molecules, Promising Antineoplastic Compounds Wed, 20 Jul 2016 16:53:36 +0000 A green approach to produce the indolyl derivatives from four natural quinones (perezone, isoperezone, menadione, and plumbagin) was performed; in this regard, a comparative study was accomplished among the typical mantle heating and three nonconventional activating modes of reaction (microwave, near-infrared, and high speed ball milling or tribochemical), under solventless conditions and using bentonitic clay as a catalyst. In addition, the tribochemical production of isoperezone from perezone is also commented on. It is also worth noting that the cytotoxicity of the synthesized indolylquinones in human breast cancer cell was tested by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay, with the 3-indolylisoperezone being the most active. The structural attribution of the target molecules was performed by typical spectroscopic procedures; moreover, the experimental and computed 1H and 13C NMR chemical shifts data, with previous acquisition of the corresponding minimum energetic structures, were in good agreement. René Gerardo Escobedo-González, Héctor Pérez Martínez, Ma. Inés Nicolás-Vázquez, Joel Martínez, Gabriela Gómez, Juan Nava Serrano, Vladimir Carranza Téllez, C. L. Vargas-Requena, and René Miranda Ruvalcaba Copyright © 2016 René Gerardo Escobedo-González et al. All rights reserved. A Way to Improve Luminescent Efficiency of Bis-Chalcone Derivatives Wed, 20 Jul 2016 13:20:55 +0000 Chalcone related compounds have been reported as a poor luminescence molecule due to the quenching processes from the intramolecular torsional motions and cis-trans isomerization in the α,β-unsaturated ketone moiety. Despite this limitation, we found a way to improve the luminescent efficiency of our bis-chalcone derivative. In this project, two series of bis-chalcone compounds have been synthesized through Claisen-Schmidt condensation by reacting terephthaldehyde or 2,5-dimethoxyterephthaldehyde with the respective R-acetophenone [where R = H (1a and 2a) and ortho-hydroxy (1b and 2b)] in 1 : 2 mole ratio. The presence of a methoxy (OMe) substituent on the central phenyl ring of bis-chalcone has weakened the C=C bond at the α,β-unsaturated ketone moiety of 2a and 2b. Interestingly, the OMe group has improved the emission efficiency of the bis-chalcone; that is, the quantum yield of 1a in DCM solution was not able to be determined due to poor luminescence, but the quantum yield of 2a in DCM solution was improved to 0.57. In addition, compound 2a also shows solvatochromism effect where the emission shifted from 499 nm in nonpolar solvents (benzene) to 523 nm in polar solvents (acetonitrile). This work provides another way to improve the emission efficiency of chalcone related compounds apart from using the complexation method which has been reported before. Meng Guan Tay, Mee Hing Tiong, Ying Ying Chia, Suzie Hui Chin Kuan, and Zhi-Qiang Liu Copyright © 2016 Meng Guan Tay et al. All rights reserved. Study of Diagenesis and Pore Evolution of Triassic Jialingjiang Formation in Southern Puguang Gasfield Wed, 20 Jul 2016 12:47:17 +0000 The second member of Jialingjiang formation is considered to be an important gas reservoir with good exploration prospects in the southern Puguang gasfield. The diagenesis types are analyzed and different diagenetic stages are divided by analyzing carbon and oxygen isotopes as well as observing the slices. The widespread forms of diagenesis in the research area principally include compaction, cementation, pressure solution, dolomitization, recrystallization, dissolution, and tectonic disruption, among which cementation, dissolution, dolomitization, and recrystallization contribute greatly to the development of porosity in the reservoir. The reservoir has experienced four diagenetic stages: syndiagenetic stage, early stage of diagenesis, diagenetic stage, and late diagenetic stage. Most of the primary pores were destroyed in the diagenetic evolution stages of reservoir; the present porosity mainly belongs to the secondary pores. Qi Chen, Quan-wen Liu, and Shenjian Wang Copyright © 2016 Qi Chen et al. All rights reserved.