Activation of formyl CH and hydroxyl OH bonds in HMF by the CuO(1 1 1) and Co₃O₄(1 1 0) surfaces: A DFT study

Ren, Jun,Song, Kai-he,Li, Zhenhuan,Wang, Qiang,Li, Jun,Wang, Yingxiong,Li, Debao,Kim, Chan Kyung Elsevier 2018 APPLIED SURFACE SCIENCE - Vol.456 No.-

<P><B>Abstract</B></P> <P>The first principle calculations with on-site Coulomb repulsion U terms were carried out to investigate the 5-hydroxymethylfurfural (HMF) adsorption on the CuO(1 1 1) and Co<SUB>3</SUB>O<SUB>4</SUB>(1 1 0) surfaces, two widely used oxidation catalysts. The adsorption of HMF molecule is energetically favoured in both cases, and HMF is more inclined to bridge adsorption via hydroxyl and formyl groups binding with surface O and metal sites. Moreover, the adsorption energy relies on both the coordination type of surface lattice oxygen to which the H atom binds and the formation of H-bond involving hydroxyl and formyl groups on the adsorbed HMF. Also, the hydroxyl OH bond breaking is very easy and is likely to be the first step in HMF oxidation, and then the OH insertion reaction to produce 2,5-furandicarboxylic acid (FDCA). The corresponding experimental results also show that the CuO and Co<SUB>3</SUB>O<SUB>4</SUB> surfaces are promising candidate catalysts.</P> <P><B>Highlights</B></P> <P> <UL> <LI> CuO(1 1 1) and Co<SUB>3</SUB>O<SUB>4</SUB>(1 1 0) surfaces catalyze the oxidation of 5-hydroxymethylfurfural (HMF). </LI> <LI> Initial binding was formed through bridged-adsorption with O atoms in HMF. </LI> <LI> Oxidation reaction proceeds through the OH bond breaking pathway. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>Schematic potential energy diagram for the formyl CH and hydroxyl OH bonds of HMF dissociation on CuO(1 1 1) and Co<SUB>3</SUB>O<SUB>4</SUB>(1 1 0) surfaces. Obviously, the hydroxyl OH bond breaking is easier than that of the formyl CH bond on the two surfaces, which indicates the first step of oxidation of HMF to FDCA should be hydroxyl OH bond breaking.</P> <P>[DISPLAY OMISSION]</P>

Synthesis and Antibacterial Activity of 1,3-Diallyltrisulfane Derivatives

Ren, Fang-Kui,He, Xiao-Yan,Deng, Li,Li, Bo-Heng,Shin, Dong-Soo,Li, Zhu-Bo Korean Chemical Society 2009 Bulletin of the Korean Chemical Society Vol.30 No.3

A series of novel 1,3-diallyltrisulfane analogues were synthesized and assayed in vitro for antimicrobial activity against Gram positive, Gram negative bacteria and fungi. The antimicrobial activity of the 1,3-diallyltrisulfane derivatives showed, on the whole, very potent towards all the tested Gram positive, Gram negative and fungi (MIC ranging from 4 to 256 μg/mL). 1,3-Di(pent-4-enyl)trisulfane 3b and 1,3-bis(3-methylbut-2-enyl)trisulfane 3e exhibited the strongest antibacterial activity among all the compounds, and both of them were more active than 1,3-diallyltrisulfane (DATS). Results indicated the relationship of either carbon number or lipophilicity with antimicrobial activity presented “V” shape. These observations provided some predictions in order to further design 1,3-diallyltrisulfane derivatives with antimicrobial activity.

Synthesis and Antibacterial Activity of 1,3-Diallyltrisulfane Derivatives

Fang-Kui Ren,Xiao-Yan He,Li Deng,Bo-Heng Li,Dong-Soo Shin,Zhu-Bo Li 대한화학회 2009 Bulletin of the Korean Chemical Society Vol.30 No.3

A series of novel 1,3-diallyltrisulfane analogues were synthesized and assayed in vitro for antimicrobial activity against Gram positive, Gram negative bacteria and fungi. The antimicrobial activity of the 1,3-diallyltrisulfane derivatives showed, on the whole, very potent towards all the tested Gram positive, Gram negative and fungi (MIC ranging from 4 to 256 μg/mL). 1,3-Di(pent-4-enyl)trisulfane 3b and 1,3-bis(3-methylbut-2-enyl)trisulfane 3e exhibited the strongest antibacterial activity among all the compounds, and both of them were more active than 1,3-diallyltrisulfane (DATS). Results indicated the relationship of either carbon number or lipophilicity with antimicrobial activity presented “V” shape. These observations provided some predictions in order to further design 1,3-diallyltrisulfane derivatives with antimicrobial activity.

Decreased Expression of FADS1 Predicts a Poor Prognosis in Patients with Esophageal Squamous Cell Carcinoma

Du, Yong,Yan, Shu-Mei,Gu, Wan-Yi,He, Fan,Huang, Li-Yun,Li, Mei,Yuan, Yan,Chen, Ren-Hui,Zhong, Qian,Li, Man-Zhi,Li, Yong,Zeng, Mu-Sheng Asian Pacific Journal of Cancer Prevention 2015 Asian Pacific journal of cancer prevention Vol.16 No.12

FADS1 (fatty acid desaturase 1) plays a crucial role in fatty acid metabolism, and it was recently reported to be involved in tumorigenesis. However, the role of FADS1 expression in esophageal squamous cell carcinoma (ESCC) remains unknown. In the current study, we investigated the expression and clinical pathologic and prognostic significance of FADS1 in ESCC. Immunohistochemical analyses revealed that 58.2% (146/251) of the ESCC tissues had low levels of FADS1 expression, whereas 41.8% (105/251) exhibited high levels of FADS1 expression. In positive cases, FADS1 expression was detected in the cytoplasm of cells. Correlation analyses demonstrated that FADS1 expression was significantly correlated with tumor location (p=0.025) but not with age, gender, histological grade, tumor status, nodal status or TNM staging. Furthermore, patients with tumors expressing high levels of FADS1had a longer disease-free survival time (p<0.001) and overall survival time (p <0.001). Univariate and multivariate analyses revealed that, along with nodal status, FADS1 expression was an independent and significant predictive factor (p<0.001). In conclusion, our study suggested that FADS1 might be a valuable biomarker and potential therapeutic target for ESCC.

Melting Cell Based Compensated Design Method for Improving Dimensional Accuracy of Additively Manufactured Thin Channels

Li Sun,Xiaobo Ren,Jianying He,Zhiliang Zhang 한국정밀공학회 2022 International Journal of Precision Engineering and Vol.9 No.2

Powder-bed fusion additive manufacturing technology makes it possible to produce parts with complicated geometry and high accuracy. However, dimensional deviation caused by powder overmelting and dross formation is still a challenge for manufacturing thin channels. In this study, the origins of the overmelting of printed thin channels were analyzed and a concept called “melting cell” is proposed to describe and quantify the geometric error. Based on the geometrical relationship between the melting cell and target channel, a method for predicting and optimizing the final geometry of thin channels is outlined. In order to verify the method, geometries of thin horizontal circular channels in various sizes are studied as examples. The predicted results by the proposed method show a remarkable agreement with available experimental results. Moreover, a new egg-shaped compensated design, which is able to improve the dimensional accuracy of thin horizontal circular channels, is presented. The proposed method is simple yet very effective. It can be easily extended to the manufacturing of thin channels with various shapes, materials, and different powder bed fusion processes.

Utilization of cane molasses for docosahexaenoic acid production by Schizochytrium sp. CCTCC M209059

He Huang,Lu-Jing Ren,Juan Li,Yuan-Wei Hu,Xiao-Jun Ji 한국화학공학회 2013 Korean Journal of Chemical Engineering Vol.30 No.4

Cane molasses (CM), an agro-industrial by-product, was first examined for docosahexaenoic acid (DHA)production by Schizochytrium sp. Cell dry weight as 21.94 g/L at treated CM cultivation was similar to that at pure glucose (26.7 g/L) cultivation. Batch fermentation at different initial CM concentration showed that DHA percentage could reach 47.51% at 10 g/L CM but only 37.90% at 70 g/L CM. By analyzing the fermentation process, monosodium glutamate might be a positive agent for effective DHA production. Finally, monosodium glutamate and malic acid were introduced to the fed-batch fermentation for effective DHA production.

Single Nucleotide Polymorphisms of the GnRHR Gene Associated with Reproductive Traits of Japanese Flounder (Paralichthys olivaceus)

He, Feng,Wen, Hai-Shen,Li, Ji-Fang,Yu, Da-Hui,Ma, Rui-Qin,Shi, Dan,Mu, Wei-Jie,Zhang, Yuan-Qing,Hu, Jian,Liu, Miao,Han, Wei-Guo,Zhang, Jia-Nan,Wang, Qing-Qing,Yuan, Yu-Ren,Liu, Qun Asian Australasian Association of Animal Productio 2011 Animal Bioscience Vol.24 No.4

Gonadotropin-releasing hormone receptor (GnRHR) gene is expressed at the anterior pituitary gland and plays a key role in gonad development. This study aimed to investigate molecular genetic characteristics of the GnRHR gene and elucidate the effects of single nucleotide polymorphisms (SNPs) of GnRHR gene on sex steroid level in Japanese flounder (Paralichthys olivaceus). We used polymerase chain reaction single-strand conformation polymorphism (PCR-SSCP) and sequencing of the GnRHR gene in 75 individuals. We identified three SNPs in the GnRHR gene: P1 locus (C759A and C830T) in the coding region of exon2 which were both linked together and P2 locus (G984T) in the coding region of exon3, which added a new transcript factor (ADR1) and a new methylation site (CG). Only C830T of P1 leads to amino acid changes Thr266Ile. Statistical analysis showed that P1 was significantly associated with $17{\beta}$-estradiol ($E_2$) level (p<0.01) and gonadosomatic index (GSI) (p<0.05). Individuals with genotype BB of P1 had significantly higher serum $E_2$ levels (p<0.01) and GSI (p<0.05) than those of genotype AA or AB. Another SNP, P2, synonymous mutation, was significantly associated with GSI (p<0.05). Individuals with genotype AB of P2 had significantly higher GSI (p<0.05) than that of genotype AA. In addition, there was a significant association between one diplotype based on three SNPs and reproductive traits. The genetic effects for both serum $E_2$ level and GSI of diplotype D4 were super diplotypes (p<0.05). These results suggest that the SNPs in Japanese Flounder GnRHR are associated with $E_2$ level and GSI.

Statistics-based Optimization of Extracellular Polysaccharide Production from Hirsutella sinensis using a Fermentation Process and In vitro Immunomodulatory Activity

Liang He,Jun-Wen Cheng,Yan-Bin Wang,Hai-Bo Li,Hua Qian,Wei-Qi Li,Xue-Yong Ren 한국식품과학회 2014 Food Science and Biotechnology Vol.23 No.2

A 3 factor, 3 level Box-Behnken factorialdesign combined with response surface methodology wasused to optimize the fermentation process for production ofextracellular polysaccharide (EPS) from Hirsutella sinensis. The 3 independent variables were temperature (X1), initialpH (X2), and the glucose concentration (X3). Experimentaldata were fitted to a 2nd order polynomial equation usingmultiple regression. The optimal fermentation conditionsof the production of EPS were a temperature of 18.21oC,an initial pH of 5.81, and a glucose concentration of 7.39g/L. The maximum predicted EPS production of 2.41 g/Lwas close to the actual experimental EPS yield (2.42±0.038%), demonstrating the model validity. EPS from H. sinensis had a direct in vitro immuno-stimulating activityusing murine macrophage RAW264.7 cells, and stimulatedrelease of several major cytokines (IL-1β, NF-κB, TNF-α,and iNOS) in a dose-dependent manner.

Comparison of the Safety and Effectiveness of Percutaneous Endoscopic Lumbar Discectomy for Treating Lumbar Disc Herniation Under Epidural Anesthesia and General Anesthesia

Zhiqiang Ren,Shenghua He,Jiao Li,Yeguang Wang,Juyi Lai,Zhitao Sun,Hualong Feng,Jian Wang 대한척추신경외과학회 2020 Neurospine Vol.17 No.1

Objective: To assess the safety and effectiveness of percutaneous endoscopic lumbar discectomy (PELD) under epidural anesthesia (EA) and general anesthesia (GA) for treating lumbar disc herniation (LDH). Methods: A retrospective study involving 86 patients with LDH managed by PELD under EA and GA was conducted from July 2018 to March 2019. These patients were divided into 2 groups according to the type of anesthesia. Patient’s demographics data as well as the operation time, complications, fluoroscopy shots, visual analog scale (VAS), Oswestry Disability Index (ODI), Japanese Orthopaedic Association (JOA), and MacNab scores of the 2 groups were recorded. All of the patients were followed-up at 6 months after operation. Results: There were no significant differences were detected in the preoperative demographics between the groups (p>0.05). Two cases (4.8%) under GA developed transient motor weakness, 3 cases (7.4%) presented numbness of lower limb, and 1 case (2.4%) had cauda equina syndrome after operation. In EA group, 1 case (2.2%) had motor weakness and 3 cases (6.7%) had lower limb numbness, which resolved completely at the last follow-up. There was significant difference between preoperative VAS, JOA, and ODI scores and postoperative scores (p<0.01). Moreover, there were no differences in the operation time, fluoroscopy shots, and MacNab scores between the 2 groups (p>0.05). Conclusion: EA and GA in PELD are effective and safe, and no significant difference in complications was observed. Based on our experience, we recommended junior surgeons to perform PELD under EA for getting feedback from the patient to avoid nerve injury and reduce the radiation dose. The concentration of ropivacaine in EA should be considered carefully.

Prediction of exploration targets based on integrated analyses of source rock and simulated hydrocarbon migration direction: a case study from the gentle slope of Shulu Sag, Bohai Bay Basin, northern China

Changqing Ren,Fugui He,Xianzhi Gao,Dongsheng Wu,Wenli Yao,Jianzhang Tian,Huiping Guo,Yuanxin Huang,Li Wang,Han Feng,Junwei Li 한국지질과학협의회 2019 Geosciences Journal Vol.23 No.6

The Shulu Sag which is a rifted sag with NNE trend is located in the south of Jizhong Depression, Bohai Bay Basin, northern China. The gentle slope and three troughs are situated in the west and east of the sag, respectively. Both of the lower part of Shasan Member (Es3x) and the lower part of Shayi Member (Es1x) act as source rocks in this sag. Researches on the type, quantity, quality and thermal maturity of the respective organic matter have been conducted using Rock-Eval pyrolysis data. Type II is the dominant kerogen in Es1x of all troughs. However, Type II1 and III is the dominant kerogen in Es3x of Middle-Southern and Northern trough, respectively. TOC (total organic carbon) and pyrolysis S2 (hydrocarbon) values suggest that the Es1x source rocks in Middle-Southern and Northern trough are fair to good and poor to fair generative potential of hydrocarbon, separately. The Es3x source rocks in Middle-Southern and Northern trough possess fair to excellent and poor to fair generative potential of hydrocarbon, individually. Tmax (pyrolysis temperature at maximum S2) values indicate that most of Es3x samples are thermally mature, but all Es1x samples are thermally immature. Under large scale condition, the hydrocarbon secondary migration in the upper part of Shasan Member (Es3s), Shaer Member (Es2) and the upper part of Shayi Member (Es1s) have been simulated using fluid potential model with Arcgis 9.3 software. The simulation results reveal the direction of hydrocarbon secondary migration and the distribution of hydrocarbon migration-accumulation units (HMAUS), and also suggest that the hydrocarbon migration direction is obviously controlled by nose-like structure belts where most of hydrocarbons accumulate. That shows high reliability because they are consistent with the hydrocarbon exploration result in this area. On the basis of integrated analyses of source rocks and hydrocarbon migration direction, the following five areas in the gentle slope are identified to be the preferred hydrocarbon accumulation area: Taijiazhuang area, northern and southern Xicaogu area, as well as northern and southern Leijiazhuang area. It is considerably helpful to reduce the risk in hydrocarbon exploration of Shulu Sag.