Density Functional Theoretical Study on Intermolecular Interactions of 3,6-Dihydrazino-1,2,4,5-tetrazine Dimers

Hu, Yin,Ma, Hai-Xia,Li, Jun-Feng,Gao, Rong,Song, Ji-Rong Korean Chemical Society 2010 Bulletin of the Korean Chemical Society Vol.31 No.10

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

In vivo Pharmacokinetics, Activation of MAPK Signaling and Induction of Phase II/III Drug Metabolizing Enzymes/Transporters by Cancer Chemopreventive Compound BHA in the Mice

Hu, Rong,Shen, Guoxiang,Yerramilli, Usha Rao,Lin, Wen,Xu, Changjiang,Nair, Sujit,Kong, Ah-Ng Tony The Pharmaceutical Society of Korea 2006 Archives of Pharmacal Research Vol.29 No.10

Phenolic antioxidant butylated hydroxyanisole (BHA) is a commonly used food preservative with broad biological activities, including protection against chemical-induced carcinogenesis, acute toxicity of chemicals, modulation of macromolecule synthesis and immune response, induction of phase II detoxifying enzymes, as well as its undesirable potential tumor-promoting activities. Understanding the molecular basis underlying these diverse biological actions of BHA is thus of great importance. Here we studied the pharmacokinetics, activation of signaling kinases and induction of phase II/III drug metabolizing enzymes/transporter gene expression by BHA in the mice. The peak plasma concentration of BHA achieved in our current study after oral administration of 200 mg/kg BHA was around $10\;{\mu}M$. This in vivo concentration might offer some insights for the many in vitro cell culture studies on signal transduction and induction of phase II genes using similar concentrations. The oral bioavailability (F) of BHA was about 43% in the mice. In the mouse liver, BHA induced the expression of phase II genes including NQO-1, HO-1, ${\gamma}-GCS$, GST-pi and UGT 1A6, as well as some of the phase III transporter genes, such as MRP1 and Slco1b2. In addition, BHA activated distinct mitogen-activated protein kinases (MAPKs), c-Jun N-terminal kinase (JNK), extracellular signal-regulated protein kinase (ERK), as well as p38, suggesting that the MAPK pathways may play an important role in early signaling events leading to the regulation of gene expression including phase II drug metabolizing and some phase III drug transporter genes. This is the first study to demonstrate the in vivo pharmacokinetics of BHA, the in vivo activation of MAPK signaling proteins, as well as the in vivo induction of Phase II/III drug metabolizing enzymes/transporters in the mouse livers.

In vivo Pharmacokinetics, Activation of MAPK Signaling and Induction of Phase II/III 911Drug Metabolizing Enzymes/Transporters by Cancer Chemopreventive CompoundBHA in the Mice

Rong Hu,Guoxiang Shen,Usha Rao Yerramilli,Wen Lin,Changjiang Xu,Sujit Nair,Ah-Ng Tony Kong 대한약학회 2006 Archives of Pharmacal Research Vol.29 No.10

Phenolic antioxidant butylated hydroxyanisole (BHA) is a commonly used food preservative with broad biological activities, including protection against chemical-induced carcinogenesis, acute toxicity of chemicals, modulation of macromolecule synthesis and immune response, induction of phase II detoxifying enzymes, as well as its undesirable potential tumor-promoting activities. Understanding the molecular basis underlying these diverse biological actions of BHA is thus of great importance. Here we studied the pharmacokinetics, activation of signaling kinases and induction of phase II/III drug metabolizing enzymes/transporter gene expression by BHA in the mice. The peak plasma concentration of BHA achieved in our current study after oral administration of 200 mg/kg BHA was around 10 μM. This in vivo concentration might offer some insights for the many in vitro cell culture studies on signal transduction and induction of phase II genes using similar concentrations. The oral bioavailability (F) of BHA was about 43% in the mice. In the mouse liver, BHA induced the expression of phase II genes including NQO-1, HO-1, γ-GCS, GST-pi and UGT 1A6, as well as some of the phase III transporter genes, such as MRP1 and Slco1b2. In addition, BHA activated distinct mitogen-activated protein kinases (MAPKs), c-Jun N-terminal kinase (JNK), extracellular signal-regulated protein kinase (ERK), as well as p38, suggesting that the MAPK pathways may play an important role in early signaling events leading to the regulation of gene expression including phase II drug metabolizing and some phase III drug transporter genes. This is the first study to demonstrate the in vivo pharmacokinetics of BHA, the in vivo activation of MAPK signaling proteins, as well as the in vivo induction of Phase II/III drug metabolizing enzymes/transporters in the mouse livers.

마이크로파를 이용한 슬레이트 중 석면 무해화처리 연구

김영호 ( Rong-hu Jin ),김종국 ( Jong-guk Kim ),윤길도 ( Gil-do Yun ),송병주 ( Byung-joo Song ) 한국환경기술학회 2011 한국환경기술학회지 Vol.12 No.4

본 연구에서는 향후 대량으로 발생하게 될 석면 함유 폐슬레이트의 안정적 처리를 위해 고형화나매립과 같은 방법들에 비해 석면의 유해성을 근본적으로 제거하고 신속하고 대량 처리가 가능한 마이크로파를 이용한 석면 무해화 처리 가능성을 평가하였다. 슬레이트를 대상으로 2.45 GHz의 마이크로파를 사용하여 500℃, 600℃, 700℃, 800℃ 및 900℃에서 석면의 무해화 실험을 수행하였으며 PLM, SEM/EDS 및 XRD 분석 결과, 700℃ 이상에서 석면이 모두 무해화 되었으며 석면 본래의 섬유 결정구조가 사라졌고 다른 미세한 입자들로 바뀌어 섬유질이 재결정되었음을 알 수 있었다. XRD 패턴 분석 결과 700℃에서는 백석면의 피크는 모두 사라지고 calcite, calcium-silicate및 SiO2만이 존재하였으며 특히 calcite 성분이 주를 이루었다. 마이크로파 처리 후 슬레이트 중 중금속 함량 변화는 거의 없었으며 현행 폐기물관리법 시행규칙의 중금속의 함량 기준을 만족하고 있어 재활용에도 문제가 없는 것으로 나타났다. The objectives of this study are evaluating the possibilities of the treatment of ACS(Asbestos-containing slate) using microwave to overcome the existing problems such as the limit of landfill capacity and safe treatment of ACS. The experiments were conducted under the condition of various temperature(500℃, 600℃, 700℃, 800℃, and 900℃) using 2.45 GHz microwave aiming at ACS. Asbestos was destructed and the original fiber structure of Asbestos disappeared and the re-crystallization occurred at the temperature over 700℃. These results were confirmed using the analysis of PLM (polarized light microscope), SEM/EDS(scanning electron microscope/energy dispersive spectrometer), and XRD(X-ray diffraction). It was confirmed that all the peaks of chrysotile disappeared and calcite, calcium-silicate, and SiO2 remained at the temperature over 700℃ through the analysis of XRD pattern. The change of heavy metal contents in the samples was not found and the concentrations of heavy metal in the samples that Asbestos was destructed were below than the criteria on recycling of wastes.

Density Functional Theoretical Study on Intermolecular Interactions of 3,6-Dihydrazino-1,2,4,5-tetrazine Dimers

Yin Hu,Hai-Xia Ma,Jun-Feng Li,Rong Gao,Ji-Rong Song 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.10

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/6-311++G** level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is ‒23.69 kJ·mol‒1. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers,while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

Preparation of Robust Aramid/Epoxy Composites through Enhancing the Interface Performance by Nanocoating Solution

Tingli Hu,Zengxiao Wang,Yutong Cao,Zu Ming Hu,Jun Rong Yu,Yan Wang 한국섬유공학회 2022 Fibers and polymers Vol.23 No.4

Aramid fiber reinforced composites (AFRC) have attracted considerable attention because of its high strength andmodulus. But the poor interface due to the smooth fiber surface and few active groups limits the application of the finalcomposites. In this study, robust AFRC was achieved via dip-coating approach. Instead of Kevlar fiber, sulfonefunctionalizedpoly(p-phthaloyl-p-phenylenediamine) (SPPTA) was served as precursor to prepare nanocoating solution. Byfurther grafting epichlorohydrin (ECH) and Shellac (SLC), the functional coating solution was obtained. After modification,the roughness and the polarity of the fiber were considerably improved. The modified AF/epoxy composites showedexcellent interfacial bonding and mechanical properties. For the sample grafted with SLC, the interfacial shear strength(IFSS) reached 43.7 MPa with a significant enhancement by 21.4 %; while the inter-laminar shear strength (ILSS) reached48.6 MPa with a reinforcement of 45.9 %. The flexural strength and tensile strength were increased to 283 MPa and831 MPa, indicating that the study provides an effective method to achieve high strength AFRC.

하천 퇴적물 중 PCBs 농도분포 및 발생원 해석

김영호(Rong Hu Jin),오정근(Jung Keun Oh),김종국(Jong Guk Kim),김경수(Kyoung Soo Kim) 大韓環境工學會 2010 대한환경공학회지 Vol.32 No.11

하천 퇴적물 중 PCBs 농도수준 파악과 발생원 추정을 위해 낙동강 수계를 대상으로 21개 지점을 선정하고 지점당 3개씩 총 63개의 샘플을 분석한 결과 퇴적물 표층에서 검출된 DL-PCBs 농도분포는 3.0~6,600(평균440) pg/g-dry의 범위였고 TEQ값은 <LOQ~3.0(평균 0.34) pgTEQ/g-dry의 범위였다. 추가적으로, 고농도로 검출된 지점에 대해 발생원을 추정하기 위하여 낙동강 유역을 상, 중 및 하류로 구분하고 각 유역 별 고농도 지점을 중심으로 상류 1지점, 중류 2지점, 하류 2지점에 대해 분석을 실시하였다. 그 결과 T-PCBs의 농도는 3.9~60 ng/g-dry였다. 오염원을 해석하기 위하여 전이성체 분석 데이터의 이성체별, 동족체별 농도분포 패턴을 확인하였다. 시료의 동족체별 이성체 패턴이 혼합된 제품의 동족체별 패턴과 유사한 것으로 나타났다. 낙동강 수계 표층 퇴적물의 발생원을 추적하기 위해 통계적 방법을 이용하여 전이성체 분석한 시료를 해석한 결과 군집분석에서는 PCBs 제품에 영향을 받는 그룹으로 분류되었고, 특히 Aroclor 1254와 1260 제품에 주된 영향을 받는 것으로 나타났다. 주성분분석 결과에서도 PCBs의 제품의 특성이 주로 나타났다. To investigate the relationship between polychlorinated byphenyls (PCBs) sources and concentration level in sediment, total 63 sediment samples with three-time sampling at one site were measured at 21 sites in Nakdong River. As a result of analysis, total concentrations and toxic equivalent (TEQ) concentration of Dioxin-like PCBs were ranged from 3.0 to 6,600 pg/g-dry with a mean value of 440 pg/g-dry and <LOQ to 3.0 pgTEQ/g-dry with a mean value of 0.34 pgTEQ/g-dry, respectively. In addition, 5 sampling sites detected high concentration level were selected in order to examine PCBs sources and total 209 congeners were analyzed. The subject sites were 1 site at the upper stream, 2 sites at the middle stream, and 2 sites at the down stream. The concentration level of total PCBs was ranged from 3.9 to 60 ng/g-dry. In order to comprehend pollution sources, data analysis using isomers and congeners patterns was conducted. The isomer patterns in each homologue showed similar between sediment and PCB products. In addition, statistical methods were used to PCBs sources identification. According to the cluster analysis, the sediment samples were classified as one group that influenced by PCBs products. The results showed that they were especially influenced by Aroclor 1254 and 1260 products. The principal component analysis also showed that the samples contained the characteristics of PCBs products.

Computer vision-based displacement measurement with m-sequence target

Yi-Ding Hu,Qi Xia,Rong-rong Hou,Yong Xia,Jian-yi Yan 국제구조공학회 2021 Smart Structures and Systems, An International Jou Vol.27 No.3

The development of image sensors enables the application of vision-based techniques to the non-contact displacement measurement of large-scale structures. The features of the physical targets are critical to the accuracy, stability and anti-interference of the displacement measurement results. In this study, a novel m-sequence target and the associated circular correlation processing technique are developed for real-time displacement measurement. The properties of the m-sequence as a pseudo-random sequence are introduced. The vision-based displacement calculation method is then derived from the correlation property of the m-sequence. The algorithms and measurement systems are integrated in the LabVIEW environment. To verify the anti-interference performance of the developed system, static and dynamic experimental tests are carried out with various forms of interference, such as partial occlusion, uneven illumination, out of focus and smoke effect. Experimental results indicate that the developed system cannot only accurately measure structural displacement, but also has outstanding antiinterference performance, even if 30% of the target is masked.

Proteomic Profiles of Mouse Neuro N2a Cells Infected with Variant Virulence of Rabies Viruses

( Wang Xiao Hu ),( Shou Feng Zhang ),( Cheng Long Sun ),( Zi Guo Yuan ),( Xian Fu Wu ),( Dong Xia Wang ),( Zhuang Ding ),( Rong Liang Hu ) 한국미생물 · 생명공학회 2011 Journal of microbiology and biotechnology Vol.21 No.4

We characterized the proteomes of murine N2a cells following infection with three rabies virus (RV) strains, characterized by distinct virulence phenotypes (i.e., virulent BD06, fixed CVS-11, and attenuated SRV9 strains), and identified 35 changes to protein expression using twodimensional gel electrophoresis in whole-cell lysates. The annotated functions of these proteins are involved in various cytoskeletal, signal transduction, stress response, and metabolic processes. Specifically, a-enolase, prx-4, vimentin, cytokine-induced apoptosis inhibitor 1 (CIAPIN1) and prx-6 were significantly up-regulated, whereas Trx like-1 and galectin-1 were down-regulated following infection of N2a cells with all three rabies virus strains. However, comparing expressions of all 35 proteins affected between BD06-, CVS-11-, and SRV9-infected cells, specific changes in expression were also observed. The up-regulation of vimentin, CIAPIN1, prx-4, and 14-3-3 θ/δ, and downregulation of NDPK-B and HSP-1 with CVS and SRV9 infection were ≥2 times greater than with BD06. Meanwhile, Zfp12 protein, splicing factor, and arginine/serine-rich 1 were unaltered in the cells infected with BD06 and CVS- 11, but were up-regulated in the group infected with SRV9. The proteomic alterations described here may suggest that these changes to protein expression correlate with the rabies virus`` adaptability and virulence in N2a cells, and hence provides new clues as to the response of N2a host cells to rabies virus infections, and may also aid in uncovering new pathways in these cells that are involved in rabies infections. Further characterization of the functions of the affected proteins may contribute to our understanding of the mechanisms of RV infection and pathogenesis.

확장된 기술수용모델을 적용한 중국 베이비붐 세대의 모바일 인스턴트 메신저 사용의도에 관한 연구

호소용(Shao Rong Hu),유현정(Hyun Jung Yoo) 가정과삶의질학회 2018 가정과삶의질연구 Vol.36 No.2