• The Korean Journal of Pesticide Science
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• v.7 no.2
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• pp.100-107
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• 2003

To improve the growth inhibitory activity against the shoot and root of rice plant (Oryza sativa L) and barnyard grass (Echinochloa crus-galli), a series of N-substituted phenyl-3,4-dimethylmaleimdes derivatives as substrates were synthesized and then their the inhibitory activities of protoporphyrinogen oxidase (1.3.3.4), protox were measured. The quantitative structure-activity relationships (QSAR) between structures and the inhibitory activities were studied quantitatively using the 2D-QSAR method. And also, molecular sharp similarity between the substrate derivatives and protogen, substrare of protox enzyme were studied. The activities of the two plants indicated that barnyard grass had a higher activity than the rice plant and their correlation relationships have shown in proportion for each. Accordingly, the results of SARs suggest that the electron donating groups as $R_2=Sub.X$ group will bind to phenyl ring because the bigger surface area of negative charged atoms in the substrate molecule derivatives may increase to the higher the activity against barnyard grass. Based on the molecular shape similarity, when the derivatives and protogen, subsbrate of protox enzyme were superimposed by atom fitting, the similarity indices (S) were above 0.8 level but the correlation coefficients (r) between S values and the activities showed not good.

• Journal of the Korean Chemical Society
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• v.40 no.3
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• pp.161-166
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• 1996

6-ethyl-5,6-dihydrouracil($C_6H_10N_2O_2$) is monoclinic, space group $$P2_{1}c}$$ with a=10.302(2), b=10.419(3), $c=7.095(1)\AA$, $\beta=106.6(0)$, Z=4, $V=729.7(3)\AA$^3$$, $D_c=1.29 g/cm^3,\;{\lambda}(MoK\alpha)=0.71073\AA$, $\mu=0.010cm^{-1}$, F(000)=304, and R=0.054 for 1070 unique observed reflection with F>4.0 $\sigma(F).$ The structure was solved by direct methods and refined by full-matrix least-squares refinement with the fixed C-H bond length at $0.96\AA.$ The hydrouracil molecule makes an envelope conformation with the ethyl substituent oriented to an axial position attainable to a varying degree of steric strain. There are two intermolecular hydrogen-bondings via N-H---O interactions, being nearly parallel to the 100 plane. The shortest distance between molecules is $3.187\AA$ of C(4) and O(8) (-x,-y, 1-z).

• Korean Journal of Crystallography
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• v.8 no.2
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• pp.127-131
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• 1997

The crystal structure of a bromine sorption complex of vacuum-dehydrated Ag+ and Ca2+ exchanged zeolite A(a=12,234(1) Å) has been determined by single-crystal X-ray diffraction methods in the cubic space group Pm3m. The crystal was prepared by flow method using exchange solution in which mole ratio of AgNo3 and Ca(NO3)2 was 1:150 with a total concentration of 0.05M. The crystal was dehydrated at 360℃ and 2 ×10-6 Torr for 2days, followed by exposure to 180 Torr of Br2 vapor for 20min. full-matrix least-squares refinements converged to the final error indices of R1=0.111 and R2=0.101 using 90 reflections for which I>3o(I). About 3.1 Ag+ ions and 4.45 Ca2+ ions lie on the two crystallographically nonequivalent three-fold axes associated with 6-ring oxygens. A total of six bromine molecules are sorbed per unit cell. Each bromine molecule approaches a framework oxide ions axially (Br-Br-O=171(2)', O-Br=3.25(6) Å; and Br-Br=2,61(8) Å by a charge-transfer interaction.

• Journal of the Korean Chemical Society
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• v.54 no.2
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• pp.183-191
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• 2010

The phase changes of 1-palmitoyl-$d_{31}$-2-oleoyl-sn-glycero-3-phosphatidylcholine (POPC_$d_{31}$) bilayers distorted by an antimicrobial peptide, a magainin 2 or an aurein 3.3 were investigated by using $^2H$ solid-state NMR (SSNMR) spectroscopy. From the theoretical simulation of the experimental $^2H$ solid-state NMR spectra the geometric structure constants and the lateral diffusion coefficients were obtained in the peptide-lipid mixture phases. Within five days of the peptide action on the lipid bilayers only the distorted alignment of the bilayers were measured but after 100 days an elliptic toroidal pore structure and an inverted hexagonal phase were formed in the presence of magainin 2 and aurein 3.3, respectively. In order to investigate the effect of an anionic lipid molecule on the actions of two peptides on the lipid bilayer, the same experiments were performed on the POPC_$d_{31}$/1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol (POPG) bilayer and the significant differences in the actions of two peptides on two bilayers of POPC_$d_{31}$ and POPC_$d_{31}$/POPG were measured.

• Korean Journal of Crystallography
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• v.6 no.2
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• pp.118-124
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• 1995

The crystal structure of an iodine sorption complex of vacumm-dehydrated Ag+ and Ca2+ exchanged zeolite A(a=12.174(3)Å) has been determined at 21℃ by single-crystal X-ray diffraction techniques in the cubic space group Pm3m. The crystal was prepared by flow method for three days using exchange solution in solution in which mole ratio of AgNO3 and Ca(NO3)2 was 1:150 with total concentration of 0.05 M. The complex was prepared by dehydration at 360℃ and 2×10-6 Torr for 2 days, followed by exposure to about 14.3 Torr of iodine vaporat 80℃ for 24 hours. Full-matrix least-squares refinement converged to the final error indices of R1=0.082, R2=0.068 using 122 reflections for which I > 3σ(I). Two Ag+ ions, 1.1 Ag+ ions, and 4.45 Ca2+ ions per unit cell are located on three different three-fold axes associated with 6-ring oxygens. Two Ag+ ions per unit cell are in the large cavity, 1.399(4)Å from the (111) plane of three oxygens. Another 1.1 Ag+ ions are found at opposite sites. Six iodine molecules are sorbed per unit cell. Each I2 molecule approaches a framework oxide ion axially (O-I=3.43(2)Å, I-I=2.92Å, I-I-O;166.1(3)°), by a charge transfer complex interaction. Two Ag+ ions make a close approach to the iodine molecules (Ag-I ; 2.73(2)Å).

• Korean Journal of Crystallography
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• v.6 no.1
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• pp.36-42
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• 1995

Two types of single crystals of the title compound [6-(2-pyridyl)-3, 5-hexadiyn-ol, PyHxD] were obtained by solution of n-hexane/CH2C12 and n-hexane/Et2O, and their molecular conformations are proved identical in spite of different of space groups; C22H18N2O2 (I), Mr=343.70, Monoclinic, Pa, a=14.595(2), b=5.413(2), c=12.218(2)Å, β=96.86(1)°, V=958.3Å3, Z=2, Dx=1.19 Mgm-3, λ(MoKα)=0.71069Å, μ=0.072mm-1, F(000)=360.0, T=292K, R=0.104 for 756 unique observed reflections. An asymmetric unit contains a dimer connected by two N-H…O intermolecular hydrogen bonds. C11H9NO (II), Mr=171.85, Monoclinic, P21/a, a=14.611(2), b=5.423(6), c=12.191(2)Å, β=96.89(1)°, V=959.0Å3, Z=4, Dx=1.19 Mgm-3, λ(MoKα)=0.71069Å, μ=0.072mm-1, F(000)=360.0, T=293K, R=0.066 for 824 unique observed reflection. The structural asymmetric unit contains a molecule, but two N-H…O hydrogen bonds related by controsymmetry make the molecules form a dimer. In both structure, the dihedral angle between the planar pyridyl ring and the plane defined by C(10)-C(11)-O connected by linear diyne chain is approximately normal, and the molecules are stacked along b-axis with the unit repeat of b-axis.

• Journal of the Korean Chemical Society
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• v.36 no.4
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• pp.536-539
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• 1992

Eight-membered ring spiro orthocarbonate (C$_{25}H_{20}O_4$, M$_r$ = 384) is monoclinic, space group C2/c, with a = 15.319(4), b = 9.057(3), c = 13.168(3)${\AA}$, ${\beta}$ = 98.53(3)$^{\circ}$, Z = 4, F(000) = 808, T = 290 K, ${\mu}$(Mo-K${\alpha}$) = 0.55 cm$_1$, D$_c$ = 1.36 g/cm$^3$ and D$_m$ = 1.40 g/cm$^3$. The intensity data were collected with Mo-K${\alpha}$ radiation (${\lambda}$ = 0.7107 ${\AA}$) on an automatic four-circle diffractometer with a graphite monochromater. The structure was solved by direct methods and refined by full matrix least-squares methods. The final R value was 0.052 for 1412 observed reflections. The molecule has C$_2$point symmetry. The eight-membered ring has a chair conformation with pseudo-C$_s$ symmetry. The naphthyl ring is planar with the C-C bond lengths being in the range of 1.352∼1.444${\AA}$ and bond angles of 117.2∼123.5$^{\circ}$. The bond lengths of C(1)-C(9), C(8)-C(9) and C(9)-C(10) are somewhat longer than those of the other C-C bonds.

• Korean Chemical Engineering Research
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• v.57 no.3
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• pp.305-312
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• 2019

The discovery of nitric oxide (NO) as a major signaling molecule in a number of pathophysiological processes - vasodilation, immune response, platelet aggregation, wound repair, and cancer biology - has led to the development of various exogeneous NO delivery systems. However, the development of ideal delivery system for human body application is still left as a challenge due to its high reactivity and short half-life in physiological condition. In this article, an overview of several nano-structures as potential NO delivery system will be presented, along with their recent research results and biomedical applications. Nano-size delivery system has immense advantages compared to others due to its high surface-to-volume ratio and capability for surface modification; thus, it has been proven to be effective in delivering nitric oxide with enhanced performance. Through this novel nano-structure delivery system, we are expecting to achieve sustained release of nitric oxide within adequate range of concentration, which ensures desired drug effects at the target site. Among different nano-structures, in particular, nanoparticle, microemulsion and nanofilm will be reviewed and compared to each other in respect of nitric oxide release profile. The proposed nano-structures for exogeneous NO delivery have a biological significance in that it can be further utilized in diverse biomedical fields as a highly promising therapeutic method.

• Journal of the Korean institute of surface engineering
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• v.54 no.1
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• pp.1-11
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• 2021

Porous dendrite structure AuCu alloy was formed using a hydrogen bubble template (HBT) technique by electroplating to improve the catalytic performance of gold, known as an excellent oxygen reduction reaction (ORR) catalyst in alkaline medium. The rich Au surface was maximized by selectively electrochemical etching Cu on the AuCu dendrite surface well formed in a leaf shape. The catalytic activity is mainly due to the synergistic effect of Au and Cu existing on the surface and inside of the particle. Au helps desorption of OH- and Cu contributes to the activation of O2 molecule. Therefore, the porous AuCu dendrite alloy catalyst showed markedly improved catalytic activity compared to the monometallic system. The porous structure AuCu formed by the hydrogen bubble template was able to control the size of the pores according to the formation time and applied current. In addition, the Au-rich surface area increased by selectively removing Cu through electrochemical etching was measured using an electrochemical calculation method (ECSA). The results of this study suggest that the alloying of porous AuCu dendrites and selective Cu dissolution treatment induces an internal alloying effect and a large specific surface area to improve catalyst performance.

• Clean Technology
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• v.28 no.3
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• pp.249-257
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• 2022

The adsorption equilibria of nitrogen on a region of nanoporous carbonaceous adsorbent with local molecular orientation (LMO) were calculated by grand canonical Monte Carlo simulation at 77.16 K. Regions of LMO of identical size were arranged on a regular lattice with uniform spacing. Microporosity was predominately introduced to the model by removing successive out-of-plane domains from the regions of LMO and tilting pores were generated by tilting the basic structure units. This pore structure is a more realistic model than slit-shaped pores for studying adsorption in nanoporous carbon adsorbents. Their porosities, surface areas, and pore size distributions according to constrained nonlinear optimization were also reported. The adsorption in slit shaped pores was also reported for reference. In the slit shaped pores, a clear hysteresis loop was observed in pores of greater than 5 times the nitrogen molecule size, and in capillary condensation and reverse condensation, evaporation occurred immediately at one pressure. In the LMO pore model, three series of local condensations at the basal slip plane, armchair slip plane and interconnected channel were observed during adsorption at pore sizes greater than about 6 times the nitrogen molecular size. In the hysteresis loop, on the other hand, evaporation occurred at one or two pressures during desorption.