• The Korean Journal of Pesticide Science
• /
• v.11 no.1
• /
• pp.8-17
• /
• 2007

Three-dimensional quantitative structure-activity relationships (3D-QSARs) on the fungicidal activity against damping-off (Pythium ultimum) with N-phenylbenzenesulfonamide and N-phenyl-2-thienylsulfonamide analogues (1-34) were studied quantitatively using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indeces analysis) methodologies. On the whole, the statistical qualities of CoMSIA models with field fit alignment (FF1-FF5) were slightly higher than that of atom based fit alignment (AF1-AF5) but, the deviations of statistical quality between two alignments in case of CoMFA models were slightly lower. The statistical results of CoMFA and CoMSIA model showed that the optimized CoMSIA model (FF1: $r_{cv.}^2\;(q^2)=0.674$ & $r_{ncv.}^2=0.964$) for damping-off is better predictability and fitness for fungicidal activities than CoMFA model (AF5: $r_{cv.}^2\;(q^2)=0.616$ & $r_{ncv.}^2=0.930$). The fungicidal activities according to the information of the CoMSIA (FF1) model were dependence upon the electrostatic and hydrophobic field of the N-phenylbenzene sulfonamide analogues. Therefore, from the results of graphical analyses on the contour maps with CoMSIA (FF3) model, it is expected that the characters of R4-substituent on the N-phenyl ring as hydrophobic and hydrogen bond acceptor will be contributed to the fungicidal activity against damping-off.

• Applied Biological Chemistry
• /
• v.47 no.3
• /
• pp.351-356
• /
• 2004

Holographic quantitative structure activity relationships (HQSAR) as 2D QSAR between the herbicidal activities against root and shoot of rice plant (Orysa sativa L.) and barnyardgrass (Echinochloa crus-galli), and structures of A=3,4,5,6-tetra-hydrophthalimino, B = 3-chloro-4,5,6,7-tetrahydro-2H-indazolyl and C = 3,4-dimethylmaleimino substituents in 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene derivatives were studied and discussed. The statistical results of four HQSAR models for the herbicidal activities against root and shoot of the two plants showed the best predictability of the herbicidal activities based on the cross-validated $r^2\;_{cv}\;(q^2=\;0.760{\sim}0.924)$, non cross-validated conventional coefficient $(r^2\;_{ncv}\;=\;0.868{\sim}0.970)$ and PRESS values $(0.123{\sim}0.261)$. The results indicated that the qualities of HQSAR models for barnyardgrass were slightly higher than that of rice plant. And also, the predictability of HQSAR models were higher $(q^2\;=\;HQSAR\;>\;CoMFA)$ than CoMFA but the conventional coefficients of HQSAR models lower $(r^2\;=\;HQSAR\;<\;CoMFA)$ than CoMFA. Moreover, from the contribution maps, it was founded that the selectivity between the two plants depends upon the 2-fluoro-4-chloro-5-alkoxyanilino and $R_3$ substituent on the C-phenyl ring. These features suggest where to modify a molecular structure in order to improve its selective of herbicidal activities against barnyardgrass.

• Applied Biological Chemistry
• /
• v.50 no.2
• /
• pp.127-131
• /
• 2007

The molecular design and holographic (H) quantitative structure-activity relationships (HQSARs) on the binding affinity constants between new 3-benzylidenemyosmine analogues and nicotin acetylcholine receptors (nAChRs) of American cockroach (Periplaneta. americana L.) were studied quantitatively. The optimized HQSAR model (IV-2) for the binding affinity constants was derived from fragment distinction of hydrogene atoms in fragment size, 5${\sim}$8 bin. The statistical results of the HQSAR model (IVI-2) exhibited the best predictability and fitness for the binding affinity constants based on the cross-validated value (q$^2$=0.507) and non cross-validated value (r$^2_{nev.}$=0.944). From the graphical analyses of atomic contribution maps, it was revealed that the binding affinity constants depends upon the anabaseine ring in molecule and the most active compounds were designed by optimized HQSAR model (VI-2).

• Bulletin of the Korean Chemical Society
• /
• v.25 no.10
• /
• pp.1525-1530
• /
• 2004

Mutagen X (MX) exists in our drinking water as the bi-products of chlorine disinfection. Being one of the most potent mutagen, it attracted much attention from many researchers. MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) methods. As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. We tried to collect all the data available from the literature. With both CoMFA and CoMSIA various combinations of physiochemical parameters were systematically studied to produce reasonable 3-dimensional models. The best model for CoMFA gave $q^2$ = 0.90 and $r^2$ = 0.97, while for CoMSIA $q^2$ = 0.85 and $r^2$ = 0.94. So the models seem to be reasonable. Unlike previous result of CoMFA, in our case steric parameter alone gave the best statistics. Although the steric contribution was found to be the most important in both CoMFA and CoMSIA, steric parameter along with electrostatic parameter produced slightly better model in CoMSIA. Overall, steric contribution is clearly the most important single factor. However, when we compare chlorine and bromine substitution, chlorine substitution can be more mutagenic. This indicates that other factors such as electrostatic effect also influence the mutagenicity. From the contour maps, steric contribution seems to be focused on rather small area near C6 substituent of the furanone ring, rather than C3 substituent. Therefore the locality of steric contribution can play a significant role in mutagenicity.

• The Journal of Korean Institute of Electromagnetic Engineering and Science
• /
• v.30 no.6
• /
• pp.518-521
• /
• 2019

In this paper, an active antenna module operating in the 60 GHz band is designed and fabricated by combining a commercial transmitter chip and patch array antenna. The designed module is composed of an antenna PCB and a PCB with a transmitter chip. The frequency-control and bias-control signals are applied to the transmitter chip, using an Arduino kit. A baseband I/Q signal is also applied to the chip. A ring hybrid balun converts the output of the transmitter module to a single output, which is the output of the transmitter chip that outputs a differential output. The output is delivered to the $2{\times}4$ microstrip patch array antenna PCB as a micro-computer connector. The radiation pattern of the millimeter-wave signal of the final output is compared with the simulation results. The measured radiation patterns of the fabricated active antenna module confirm that the positions of the 3 dB beam width and null point agree well with the simulation results.

• Food Science of Animal Resources
• /
• v.41 no.4
• /
• pp.623-635
• /
• 2021

The effect of deer antler extract on muscle differentiation and muscle atrophy were evaluated to minimize muscle loss following aging. Various deer antler extracts (HWE, hot water extract of deer antler; FE, HWE of fermented deer antler; ET, enzyme-assisted extract of deer antler; UE, extract prepared by ultrasonication of deer antler) were evaluated for their effect on muscle differentiation and inhibition of 5-aminoimidazole-4-carboxamide ribonucleoside (AICAR)-induced muscle atrophy in C2C12 cells. Morphological changes according to the effect of antler extracts on muscle differentiation were confirmed by Jenner-Giemsa staining. In addition, the expression levels of genes related to muscle differentiation and atrophy were confirmed through qRT-PCR. In the presence of antler extracts, the length and thickness of myotubes and myogenin differentiation 1 (MyoD1) and myogenic factor 5 (Myf5) gene expression were increased compared to those in the control group (CON). Gene expression of AMP-activated protein kinase (AMPK), MyoD1, and myogenin, along with the muscle atrophy factors muscle RING finger-1 (MuRF-1) and forkhead box O3a (FoxO3a) upon addition of deer antler extracts to muscle-atrophied C2C12 cells was determined by qRT-PCR after treatment with AICAR. The expression of MuRF-1 and FoxO3a decreased in the groups treated with antler extracts compared to that in the group treated with AICAR alone. In addition, gene expression of MyoD1 and myogenin in the muscle atrophy cell model was significantly increased compared that into the CON. Therefore, our findings indicate that antler extract can increase the expression of MyoD1, Myf5 and myogenin, inhibit muscle atrophy, and promote muscle differentiation.

• Korean Journal of Optics and Photonics
• /
• v.19 no.2
• /
• pp.127-131
• /
• 2008

A refractometric glucose biosensor incorporating a vertically coupled microring resonator in polymers was proposed and realized. The ring was covered with a target analyte of glucose solution with a certain concentration, so that its effective refractive index could be altered and, as a result, the resonance wavelength of the sensor was shifted. Therefore the concentration of the glucose solution can be estimated by observing the shift in the resonance wavelength. Two schemes were exploited for enhancing the sensitivity of the sensor. First, the effective refractive index of the polymeric waveguide used for the resonator sensor was adjusted to approach that of the target analyte as best as possible. Second, the ring waveguide, which serves as a crucial sensing part, was appropriately over-etched to enlarge its contact area with the analyte. The proposed resonator sensor was designed with the beam propagation method. The refractive indices of the core and cladding polymer involved were 1.430 and 1.375 respectively, leading to the waveguide's effective refractive index of ${\sim}1.390$, which is faiirly close to that of the glucose solution of ${\sim}1.333$. The prepared ring resonator with the $400-{\mu}m$ radius exhibited the free spectral range of 0.66 nm, the bandwidth of 0.15 nm, and the quality factor of 10,000. For the sensor operating at 1,550 nm wavelength, the achieved sensitivity was as great as 0.28 pm/(mg/dL), which is equivalent to 200 nm/RIU.

• Journal of Astronomy and Space Sciences
• /
• v.26 no.4
• /
• pp.425-438
• /
• 2009

We reevaluate the Burton equation (Burton et al. 1975) of predicting Dst index using high quality hourly solar wind data supplied by the ACE satellite for the period from 1998 to 2006. Sixty magnetic storms with monotonously decreasing main phase are selected. In order to determine the injection term (Q) and the decay time ($\tau$) of the equation, we examine the relationships between $Dst^*$ and $VS_s$, ${\Delta}Dst^*$ and $VS_s$, and ${\Delta}Dst^*$ and $Dst^*$ during the magnetic storms. For this analysis, we take into account one hour of the propagation time from the ACE satellite to the magnetopause, and a half hour of the response time of the magnetosphere/ring current to he solar wind forcing. The injection term is found to be $Q(nT/h)\;=\;-3.56VS_s$ for $VS_s$ > 0.5mV/m and Q(nT=h) = 0 for $VB_s\;{\leq}\;0.5mV/m$. The $\tau$ (hour) is estimated as $0.060Dst^*\;+\;16.65$ for $Dst^*$ > -175nT and 6.15 hours for $Dst^*\;{\leq}\;-175nT$. Based on these empirical relationships, we predict the 60 magnetic storms and find that the correlation coefficient between the observed and predicted $Dst^*$ is 0.88. To evaluate the performance of our prediction scheme, the 60 magnetic storms are predicted again using the models by Burton et al. (1975) and O'Brien & McPherron (2000a). The correlation coefficients thus obtained are 0.85, the same value for both of the two models. In this respect, our model is slightly improved over the other two models as far as the correlation coefficients is concerned. Particularly our model does a better job than the other two models in predicting intense magnetic storms ($Dst^*\;{< \atop \sim}\;-200nT$).

• Journal of Integrative Natural Science
• /
• v.10 no.2
• /
• pp.78-84
• /
• 2017

CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Hologram based Quantitative Structure Activity Relationship Study was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6-alkyl derivatives. The best HQSAR model was obtained using atoms, bonds, and chirality as fragment distinction parameter using hologram length 151 and 6 components with fragment size of minimum 4 and maximum 7. Significant cross-validated correlation coefficient ($q^2=0.774$) and non cross-validated correlation coefficients ($r^2=0.977$) were obtained. The model was then used to evaluate the six external test compounds and its $r^2_{pred}$ was found to be 0.614. Contribution map show that presence of cyclopropyl ring and its bulkier substituent's makes big contributions for improving the biological activities of the compounds. We hope that our HQSAR model and analysis will be helpful for future design of novel and structurally related CXCR2 antagonists.

• Journal of Integrative Natural Science
• /
• v.8 no.1
• /
• pp.1-12
• /
• 2015

CRTh2 receptor is an important mediator of the inflammatory effects and act as beneficial target for the treatment of asthma, COPD, allergic rhinitis and atopic dermatitis. In the present work, Hologram QSAR studies were conducted on a series of 50 training set CRTh2 antagonists (2-(2-(benzylthio)-1H-benzo[d]imidazol-1-yl acetic acids). The best HQSAR model was obtained using atoms, bonds, connections and donor/acceptor as fragment distinction parameter using hologram length 257 and 6 components with fragment size of minimum 7 and maximum 10. Significant cross-validated correlation coefficient ($q^2=0.786$) and non cross-validated correlation coefficients ($r^2=0.954$) were obtained. The model was then used to evaluate the 15 external test compounds which are not included in the training set and the predicted values were in good agreement with the experimental results ($r^2_{pred}=0.739$). Contribution map show that presence of C ring and its substituents makes big contributions for activities. The HQSAR model and analysis from the contribution map could be useful for further design of novel structurally related CRTh2 antagonists.