• Bulletin of the Korean Chemical Society
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• v.27 no.9
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• pp.1297-1304
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• 2006

A systematic study of the structure, energetics and spectral characteristics of substituted aminoketenes $R(NH_2)$C=C=O (R = H, $CH_3$, $NH_2$, OH, $OCH_3$, CH=$CH_2$, C$\equiv$CH, CN, CHO, NO, $NO_2$) which are highly reactive and transient intermediates in synthesis has been conducted by ab initio calculations at the MP2/6- 31G*//MP2/6-31G* level. Twenty four stable isomers of the eleven substituted aminoketenes having dihedral angles $\phi NH_2\sim120{^{\circ}}$ and $60^{\circ}$ have been identified and their optimized geometries and energies obtained. Electrostatic and steric effects on the molecular geometries have been analyzed. While the $\pi$-acceptor groups lead to planar conformations, the electron-donor groups give rise to non-planar conformations. Isodesmic substituent stabilization energies relative to alkenes have been calculated and correlation with group electronegativities established. Role of induction effect by the substituent groups and resonance effects in charge distribution in the molecules has been analyzed. An analysis of the asymmetric stretching frequencies and intensities of the C=C=O group shows that affect of non-$\pi$ acceptor substituents on the frequency is determined by the field effect (F) and resonance effect (R) parameters, the calculated intensities I (km/mol.) are correlated to group electronegativities $x$ of the substituents by the relationship I = 640.2–100.1 $x$ (r = 0.92). The $\pi$-acceptor substituents increase the intensity which may be explained in terms of their delocalizing effect on the negative charge at the $C_{\beta}$ atom.

• Asian Pacific Journal of Cancer Prevention
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• v.14 no.6
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• pp.3735-3742
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• 2013

Background: Cardamom (Elettaria cardamom), also known as "Queen of Spices", has been traditionally used as a culinary ingredient due to its pleasant aroma and taste. In addition to this role, studies on cardamom have demonstrated cancer chemopreventive potential in in vitro and in vivo systems. Nevertheless, the precise poly-pharmacological nature of naturally occurring chemo-preventive compounds in cardamom has still not been fully demystified. Methods:In this study, an effort has been made to identify the proapoptopic, anti-inflammatory, anti-proliferative, anti-invasive and anti-angiogenic targets of Cardamom's bioactive principles (eucalyptol, alpha-pinene, beta-pinene, d-limonene and geraniol) by employing a dual reverse virtual screening protocol. Experimentally proven target information of the bioactive principles was annotated from bioassay databases and compared with the virtually screened set of targets to evaluate the reliability of the computational identification. To study the molecular interaction pattern of the anti-tumor action, molecular docking simulation was performed with Auto Dock Pyrx. Interaction studies of binding pose of eucalyptol with Caspase 3 were conducted to obtain an insight into the interacting amino acids and their inter-molecular bondings. Results:A prioritized list of target proteins associated with multiple forms of cancer and ranked by their Fit Score (Pharm Mapper) and descending 3D score (Reverse Screen 3D) were obtained from the two independent inverse screening platforms. Molecular docking studies exploring the bioactive principle targeted action revealed that H- bonds and electrostatic interactions forms the chief contributing factor in inter-molecular interactions associated with anti-tumor activity. Eucalyptol binds to the Caspase 3 with a specific framework that is well-suited for nucleophilic attacks by polar residues inside the Caspase 3 catalytic site. Conclusion:This study revealed vital information about the poly-pharmacological anti-tumor mode-of-action of essential oils in cardamom. In addition, a probabilistic set of anti-tumor targets for cardamom was generated, which can be further confirmed by in vivo and in vitro experiments.

• The Korean Journal of Physiology and Pharmacology
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• v.24 no.1
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• pp.101-110
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• 2020

Transient receptor potential canonical 4 (TRPC4) channel is a nonselective calcium-permeable cation channels. In intestinal smooth muscle cells, TRPC4 currents contribute more than 80% to muscarinic cationic current (mIcat). With its inward-rectifying current-voltage relationship and high calcium permeability, TRPC4 channels permit calcium influx once the channel is opened by muscarinic receptor stimulation. Polyamines are known to inhibit nonselective cation channels that mediate the generation of mIcat. Moreover, it is reported that TRPC4 channels are blocked by the intracellular spermine through electrostatic interaction with glutamate residues (E728, E729). Here, we investigated the correlation between the magnitude of channel inactivation by spermine and the magnitude of channel conductance. We also found additional spermine binding sites in TRPC4. We evaluated channel activity with electrophysiological recordings and revalidated structural significance based on Cryo-EM structure, which was resolved recently. We found that there is no correlation between magnitude of inhibitory action of spermine and magnitude of maximum current of the channel. In intracellular region, TRPC4 attracts spermine at channel periphery by reducing access resistance, and acidic residues contribute to blocking action of intracellular spermine; channel periphery, E649; cytosolic space, D629, D649, and E687.

• Journal of the Korean Institute of Telematics and Electronics T
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• v.35T no.2
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• pp.66-71
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• 1998

A compact ESP of two-stage type is widely used with positive corona discharge in working environment where the production of ozone is extreamly prohibited. Since there are few scientific reports on a compact ESP, we have investigated the fundamental characteristics of a two-stage ESP. A model two-stage ESP is made with simple structure in order to simplify theoretical analysis and the relative position of the ionizer and collector section can be changed. The experimental investigation revealed many interesting facts.: The electric field in the collector electrodes affects the corona discharge of the ionizer. The concentration of particles after collector remarkably varied in the region between the high voltage and grounded electrodes. The collection efficiency right behind the high voltage electrode is much greater than that behind the grounded one. The total collection efficiency, calculated by integrating the particle concentration in whole measuring region, is greater when the high voltage electrode of the collector is located behind the discharge electrode of ionizer. Thus, the relative position of the ionizer and collector electrodes affects the precipitation characteristics.

• Proceedings of the Materials Research Society of Korea Conference
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• 2011.10a
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• pp.29.1-29.1
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• 2011

The selective catalytic reduction (SCR) of $MnO_x$ with $NH_3$ is an effective method for the removal of $MnO_x$ from stationary system. The typical catalyst for this method is $V_2O_5-WO_3(MoO_3)/TiO_2$, caused by the high activity and stability. However, This catalyst is active within $300{\sim}400^{\circ}C$ and occurs the pore plugging from the deposition of ammonium sulfate salts on the catalysts surface. It needs to locate the SCR unit after the desulfurizer and electrostatic precipitator without reheating of the flue gas as well as deposition of dust on the catalyst. The manganese oxides supported on titania catalysts have attracted interest because of its high SCR activity at low temperature. The catalytic activity of $MnO_x/TiO_2$ SCR catalyst with different manganese precursors have investigated for low-temperature SCR in terms of structural, morphological, and physico-chemical analyses. The $MnO_x/TiO_2$ were prepared from three different precursors such as manganese nitrate, manganese acetate (II), and manganese acetate (III) by the sol-gel method and then it calcinated at $500^{\circ}C$ for 2 hr. The structural analysis was carried out to identify the phase transition and the change intensity of catalytic activity by various manganese precursors was analyzed by FT-IR and Raman spectroscopy. These different precursors also led to various surface Mn concentrations indicated by SEM. The Mn acetate (III) tends to be more suppressive the crystalline phase (rutile), and it has not only smaller particle size, but also better distributed than the others. It was confirmed that the catalytic activity of MA (III)-$MnO_x/TiO_2$ was the highest among them.

• Polymer(Korea)
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• v.27 no.3
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• pp.195-200
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• 2003

Alginate is a natural ionic polymer including numerous anionic groups and can be actuated by the ionic group under the electric field. The crosslinked alginate films were fabricated with CaCl$_2$. The thermal, mechanical and electroresponse properties of the films were investigated by thermogravimetric analysis, tensile and bending tests. The initial degradation and tensile strength increased according to the degree of crosslinking. Also, the swelling ratio of the films increased with decreasing degree of crosslinking and increasing pH due to free volume and electrostatic repulsion. The films actuated by an electric stimulus exhibited gentle and flexible action like a pendulum. In the electric field, the electric stimuli such as the applied voltage, ionic strength and kind of electrolyte solution had an effect on the electroresponse of the films. Alginate films with 5 wt% crosslinking agent showed the highest bending angle and reversible bending behavior. When the ionic strength of NaCl and KCl electrolyte solution was 0.1 M, the films showed the highest electroresponse. The bending behavior of the films increased with the applied voltage.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.04a
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• pp.43-43
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• 2008

Recently, it is widely studied to liquid crystal (LC) alignment using ion-beam exposure. Because conventional rubbing method has some problems such as defects from dust and electrostatic charges and rubbing scratch during rubbing process. Moreover rubbing method needs cleaning process to remove these defects. Therefore rubbing-free techniques like ion-beam method are strongly required. We studied LC alignment by controlling ion-beam irradiation angles and electro-optical (EO) characteristics of twisted nematic LC on the polyimide surface. In this experiment, a good uniform alignment of the nematic liquid crystal (NLC) with the ion-beam exposure on the polyimide (PI) surface was observed. We also achieved low pretilt angle as function of ion-beam irradiation angles. X-ray photoelectron spectroscopic (XPS) analysis provided chemical evidence for LC alignment by controlling ion-beam irradiation angles. In addition, it can be achieved the good EO properties of the ion-beam-aligned twisted nematic liquid crystal display (TN-LCD) on PI surface. Some other experiments results and discussion will be included in the presentation.

• Journal of KIISE:Software and Applications
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• v.32 no.8
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• pp.769-780
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• 2005

This paper addresses a novel application of meshes to analyzing the deformation patterns of 2D signals. The proposed mesh is distinguished form the previous models in that it includes simulated charges in each node that interact with external charges comprising an input pattern. Therelaxation of the mesh given an input is carried out by any of the well-known numerical integration techniques. The result of the relaxation is a deformed mesh. This Paper provides four criterion functions for measuring the pattern deformation. A set of trained meshes was created from the simple average of target patterns. Experimental results show that these measures, although highly intuitive, are not good enough to capture the amount and characteristics of pattern deformation. If more sophisticated measures are found and incorporated into the relaxation process, we expect that a better and high-performance mesh framework is realized.

• Journal of the Korean Chemical Society
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• v.22 no.6
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• pp.396-402
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• 1978

MO theoretical studies on the conformation and the acid-catalyzed nucleophilic substitution of N-acetylpyperidone were carried out by EHT, CNDO/2 and the orbital mixing analytical methods. MO calculations show that the most preferred conformation is the half-chair, cis-trans form and the protonation occurs most readily on the acetyl carbonyl oxygen. These results were interpreted in terms of conjugative, electrostatic and steric effect. From orbital mixing analysis, we found also that the reactivity of protonated carbonyl carbon is greatly enhanced due to increase in positive charge (for charge controlled reaction) of the carbonyl carbon atom. Accordingly, the acetyl cleavage will be preferred in the nucleophilic substitution (acid-catalyzed hydrolysis) to the ring cleavage.

• Particle and aerosol research
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• v.5 no.2
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• pp.37-43
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• 2009

Particulate matter (PM) is one of the major indoor air pollutants especially in the subway station in Korea. In order to remove PM in the subway station, several kinds of PM removal system such as roll-filter, auto-washable air filter, demister, and electrostatic precipitator are used in the air handling unit (AHU) of subway stations. However, those systems are prone to operation and maintenance problems since the filter-regeneration unit consisting of electrical or water jet parts might malfunction due to the high load of particulates unless the filter medium is periodically replaced. In this study, the use of axial-flow cyclone was proposed for particulate filter unit in the AHU for its low operation and maintenance cost. Novel shape of axial-flow cyclone was designed by using computational fluid dynamics (CFD). The shape of vortex vane was optimized in terms of pressure drop and tangential velocity. In addition, CFD analysis was validated experimentally through the pressure drop measurement of mock-up model. We found that pressure drop and tangential velocity of fluid through the axia-flow cyclone was significantly affected by the rotating degree of vortex vane and the numerical prediction of pressure drop agreed well with experimental measurement.