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3D QSAR Study of 2-Methoxyphenylpiperazinylakanamides as 5-Hydroxytryptamine (Serotonin) Receptor 7 Antagonists

  • Nagarajan, Santhosh Kumar;Madhavan, Thirumurthy
    • Journal of Integrative Natural Science
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    • v.9 no.2
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    • pp.128-135
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    • 2016
  • 5-hydroxytryptamine (serotonin) receptor ($5-HT_7R$) 7 is one of G-Protein coupled receptors, which is activated by the neurotransmitter Serotonin. After activation by serotonin, $5-HT_7$ activates the production of the intracellular signaling molecule cyclic AMP. $5-HT_7$ receptor has been found to be involved in the pathophysiology of various disorders. It is reported that $5-HT_7$ receptor antagonists can be used as antidepressant agents. In this study, we report the important structural and chemical parameters for 2-methoxyphenylpiperazinylakanamides as $5-HT_7R$ inhibitors. A 3D QSAR study based on comparative molecular field analysis (CoMFA) was performed. The best predictions were obtained for the best CoMFA model with $q^2$ of 0.594 with 6 components, $r^2$ of 0.986, Fisher value as 60.607, and an estimated standard error of 0.043. The predictive ability of the test set was 0.602. Results obtained the CoMFA models suggest that the data are well fitted and have high predictive ability. The contour maps are generated and studied. The contour analyses may serve as tool in the future for designing of novel and more potent $5-HT_7R$ derivatives.

THE MICROHARDNESS AND THE DEGREE OF CONVERSION OF LIGHT CURED COMPOSITE RESIN AND DUAL CURED RESIN CEMENTS UNDER PORCELAIN INLAY (도재인레이 하방에서 광중합형 복합레진과 이중중합형 복합레진시멘트의 미세경도와 중합률에 관한 연구)

  • Kim, Seung-Soo;Cho, Sung-Sik;Um, Chung-Moon
    • Restorative Dentistry and Endodontics
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    • v.25 no.1
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    • pp.17-40
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    • 2000
  • Resin cements are used for cementing indirect esthetic restorations such as resin or porcelain inlays. Because of its limitations in curing of purely light cured resin cements due to attenuation of the curing light by intervening materials, dual cured resin cements are recommended for cementing restorations. The physical properties of resin cements are greatly influenced by the extent to which a resin cures and the degree of cure is an important factor in the success of the inlay. The purpose of this study was to evaluate the influence of porcelain thickness and exposure time on the polymerization of resin cements by measuring the microhardness and the degree of conversion, to investigate the nature of the correlation between two methods mentioned above, and to determine the exposure time needed to harden resin cements through various thickness of porcelain. The degree of resin cure was evaluated by the measurements of microhardness [Vickers Hardness Number(VHN)] and degree of conversion(DC), as determined by Fourier Transform Infrared Spectroscopy(FTIR) on one light cured composite resin [Z-100(Z)] and three dual cured resin cements [Duo cement(D), 3M Resin cement(R), and Dual cement(DA)] which were cured under porcelain discs thickness of 0mm, 1mm, 2mm, 3mm with light exposure time of 40sec, 80sec, 120sec, and regression analysis was performed to determine the correlation between VHN and DC. In addition, to determine the exposure time needed to harden resin cements under various thickness of porcelain discs, the changes of the intensity of light attenuated by 1mm, 2mm, and 3mm thickness of porcelain discs were measured using the curing radiometer. The results were obtained as follows ; 1. The values of microhardness and the degree of conversion of resin cements without intervening porcelain discs were 31~109VHN and 51~63%, respectively. In the microhardness Z was the highest, followed by R, D, DA. In the degree of conversion, D and DA was significantly greater than Z and R(p<0.05). 2. The microhardness and the degree of conversion of the resin cements decreased with increasing thickness of porcelain discs, and increased with increasing exposure time, D and R showed great variation with inlay thickness and exposure time, whereas, DA showed a little variation. 3. The intensity of light through 1mm, 2mm, and 3mm porcelain inlays decreased by 0.43, 0.25, and 0.14 times compared to direct illumination, and the respective needed exposure times are 53 sec, 70 sec, and 93 sec. In D and R, 40 sec of light irradiation through 2mm porcelain disc and 80 sec of light irradiation through 3mm porcelain disc were not enough to complete curing. 4. The microhardness and the degree of conversion of the resin cements showed a positive correlationship(R=0.791~0.965) in the order of R, D, Z, DA. As the thickness of porcelain discs increased, the decreasing pattern of microhardness was different from that of the degree of conversion, however.

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Comparison of Greenhouse Gas Emission from Liquid Swine Manure According to Aeration Levels in Summer (돈분뇨 액비의 폭기수준에 따른 여름철 온실가스 배출량 비교)

  • Choi, Dong-Yoon;Park, Kyu-Hyun;Cho, Sung-Back;Yang, Seong-Hak;Hwang, Ok-Hwa;Kwag, Jung-Hoon;Ahn, Hee-Kwon;Yoo, Yong-Hee
    • Journal of Animal Environmental Science
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    • v.17 no.3
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    • pp.163-170
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    • 2011
  • This study was carried out to investigate greenhouse gas (GHG), $CH_4$ and $N_2O$, emission from liquid swine manure according to aeration levels in summer. To evaluate the influence of operation methods on GHG emissions, liquid swine manure were applied with different rates of aeration (store without aeration, $1m^3/ton/h$, $2.5m^3/ton/h$, and $5m^3/ton/h$). Following are the results of this study. The liquid swine manure applied no aeration, $1m^3/ton/h$, $2.5m^3/ton/h$, and $5m^3/ton/h$ aeration rates released 315.6, 13.9, 17.9 and $9.6{\mu}g/m^2/s$ of $CH_4$ and 0.173, 0.157, 0.131, and $0.241{\mu}g/m^2/s$ of $N_2O$, respectively. Liquid swine manure applied no aeration released the most amount of GHG ($6,681.4{\mu}g/m^2/s$ $CO_2$-Eq.) and followed by $5m^3/ton/h$ ($276.4{\mu}g/m^2/s$ $CO_2$-Eq.), $2.5m^3/ton/h$ ($416.0{\mu}g/m^2/s$ $CO_2$-Eq.), and $1m^3/ton/h$ ($340.8{\mu}g/m^2/s$ $CO_2$-Eq.). Our results reveal that the aerated system may reduce GHG emissions compared to no aeration. Consequently, aeration and mixing were effective at reducing GHG emissions during liquid swine manure storage.

Scenario Analysis of Dioxins Behaviors In Ulsan Bay of Korea using EMT-3D Model (EMT-3D 모델을 이용한 울산만 Dioxins 거동에 관한 시나리오 분석)

  • Kim, Dong-Myung
    • Journal of the Korean Society of Marine Environment & Safety
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    • v.17 no.2
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    • pp.89-96
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    • 2011
  • A three dimensional ecological model(EMT-3D) was applied to Ulsan Bay for the simulation of Dioxins. The simulated results of dissolved Dioxins were in agreement with the observed values, with a correlation coefficient(R) of 0.7951 and a coefficient of determination($R^2$) of 0.6265. The results of sensitivity analysis showed that partition rate, adsorption rate and bioconcentration factor were important factors. Therefore, the parameters must be carefully considered in the modeling. In the case of 50% and 80% total loads reduction, concentration of dissolved Dioxins was shown to be lower than 0.150 and 0.250 pg WHD-TEQ/L, respectively.

Oxidation of Fe-(5.3-29.8)%Mn-(1.1-1.9)%Al-0.45%C Alloys at 550-650 ℃

  • Park, Soon Yong;Xiao, Xiao;Kim, Min Ji;Lee, Geun Taek;Hwang, Dae Ho;Woo, Young Ho;Lee, Dong Bok
    • Corrosion Science and Technology
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    • v.21 no.1
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    • pp.53-61
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    • 2022
  • Alloys of Fe-(5.3-29.8)%Mn-(1.1-1.9)%Al-(0.4-0.5)%C were oxidized at 550 ℃ to 650 ℃ for 20 h to understand effects of alloying elements on oxidation. Their oxidation resistance increased with increasing Mn level to a small extent. Their oxidation kinetics changed from parabolic to linear when Mn content was decreased and temperature was increasing. Oxide scales primarily consisted of Fe2O3, Mn2O3, and MnFe2O4 without any protective Al-bearing oxides. During oxidation, Fe, Mn, and a lesser amount of Al diffused outward, while oxygen diffused inward to form internal oxides. Both oxide scales and internal oxides consisted of Fe, Mn, and a small amount of Al. The oxidation of Mn and carbon transformed γ-matrix to α-matrix in the subscale. The oxidation led to the formation of relatively thick oxide scales due to inherently inferior oxidation resistance of alloys and the formation of voids and cracks due to evaporation of manganese, decarburization, and outward diffusion of cations across oxides.

Iontophoretic Transdermal Delivery of Alendronate in Hairless Mouse Skin (In-vitro에서 전기이온영동법을 이용한 알렌드로네이트의 경피약물전달)

  • Jyoung, Jy-Young;Shim, Bae-Sun;Hwang, In-Sik;Cho, Dong-Eon
    • Polymer(Korea)
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    • v.33 no.3
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    • pp.237-242
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    • 2009
  • This study examined the transdermal delivery of alendronate across hairless mouse skin. The effects of iontophoresis, perforation with a microneedle, and a combination of a microneedle pretreatment and iontophoresis were evaluated in vitro test. Hydrogel patches were polymerized by UN polymerization to supply a hydrogel patch to the iontophoretic transdermal drug delivery system. The alendronate content in the iontophoretic delivery patch was $5.0\;mg/cm^3$. The amounts of alendronate that permeated across the hairless mouse skin when current densities of 0.25 and $0.50\;mA/cm^2$ were supplied to the iontophoretic alendronate patch were $0.80{\pm}0.03$ and $2.00{\pm}0.02{\mu}g$, respectively. After pretreatment with a microneedle, the amounts of alendronate that permeated across the hairless mouse skin increased to $70.65{\pm}0.37$ and $162.23{\pm}0.40{\mu}g$, respectively. The biocompatibility of the iontophoretic alendronate patch was examined according to the international standardization organization 10993.

Relationship between 3D Ground Reaction Force and Leg Length Discrepancy during Gait among Standing Workers

  • Kim, Yong-Wook
    • PNF and Movement
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    • v.20 no.1
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    • pp.59-66
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    • 2022
  • Purpose: The aim of this research was to verify the relationship between three-dimensional (3D) ground reaction force (GRF) and severity of leg length discrepancy (LLD) while walking at a normal speed. It used a 3D motion analysis system with force platforms in standing workers with LLD. Methods: Subjects comprising 45 standing workers with LLD were selected. Two force platforms were used to acquire 3D GRF data based on a motion analysis system during gait. Vicon Nexus and Visual3D v6 Professional software were used to analyze kinetic GRF data. The subjects were asked to walk on a walkway with 40 infrared reflective markers attached to their lower extremities to collect 3D GRF data. Results: The results indicated the maximal force in the posterior and lateral direction of the long limb occurring in the early stance phase during gait had significant positive correlation with LLD severity (r = 0.664~0.738, p <0.01). In addition, the maximal force medial direction of the long limb occurring in the late stance phase showed a highly positive correlation with the LLD measurement (r = 0.527, p <0.01). Conclusion: Our results indicate that greater measured LLD severity results in more plantar pressure occurring in the foot area during heel contact to loading response of the stance phase and the stance push-off period during gait.

3D-QSAR Analysis on Antidepressant Activity of Tricyclic Isoxazole Analogues against Medetomidine-induced Loss of Righting (Medetomidine에 유발된 정좌반사소실에 대한 Tricyclic Isoxazole 유도체들의 항우울성에 관한 3D-QSAR 분석)

  • Choi, Min-Sung;Sung, Nack-Do;Myung, Pyung-Keun
    • YAKHAK HOEJI
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    • v.55 no.2
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    • pp.98-105
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    • 2011
  • To search the minimum structural requirement of tricyclic isoxazole analogues (1~30) as new class potent antidepressant, thee-dimensional quanti- tative-structure relationship (3D-QSAR) models between substituents ($R_1{\sim}R_5$) of tricyclic isoxazoles and their antidepressant activity against medetomidine-induced loss of righting were performed and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indies analysis (CoMSIA) methods. The correlativity and predictability ($r^2$=0.484 and $q^2$=0.947) of CoMSIA-2 model were higher than those of the rest models. The inhibitory activity against medetomidine-induced loss of righting was dependent on electrostatic field (43.4%), hydrophobic field (35.3%), and steric field (21.2%) of tricyclic isoxazoles. From the CoMSIA-2 contour maps, it is predicted that the antidepressant activity of potent antidepressants against medetomidine-induced loss of righting will be able to increase by the substituents ($R_1{\sim}R_5$) which were in accord with CoMSIA field.

Bacterial Diversity in the Rhizosphere of Halophyte Phragmites communis at the Western Coastal Mudflats of Korea

  • Moon, Ho-Sang;Park, Suhk-Hwan;Ka, Jong-Ok;Song, Hong-Gyu;Lee, Geon-Hyoung
    • Journal of Ecology and Environment
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    • v.31 no.2
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    • pp.131-137
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    • 2008
  • This study investigated the population densities and diversity of heterotrophic bacteria, and the rhizosphere-to-soil ratios (R/S) in the rhizosphere soil of halophyte Phragmites communis at the western coastal mudflats of Korea. The population densities of aerobic heterotrophic bacteria on the rhizosphere soil of P. communis were in the range of $3.3\;{\pm}\;0.9\;{\times}\;10^7\;{\sim}\;1.2\;{\pm}\;0.5\;{\times}\;10^8\;cfu\;g^{-1}$ dry weight (d. wt.). Population densities of amylolytic bacteria ranged from $1.1\;{\pm}\;0.2\;{\times}\;10^6$ to $3.0\;{\pm}\;1.2\;{\times}\;10^6\;cfu\;g^{-1}\;d.\;wt.$, while those of cellulolytic bacteria and proteolytic bacteria ranged from $5.6\;{\pm}\;2.3\;{\times}\;10^6$ to $1.5\;{\pm}\;0.3\;{\times}\;10^7\;cfu\;g^{-1}\;d.\;wt.$ and from $1.4\;{\pm}\;0.3\;{\times}\;10^6$ to $3.5\;{\pm}\;2.3\;{\times}\;10^7 \;cfu\;g^{-1}\;d.\;wt.$, respectively. The R/S ratios ranged from 2.26 to 6.89. Genetic (16S DNA) analysis of fifty-one isolates from the roots of P. communis suggested that the dominant species were closely related to the ${\gamma}$-proteobacteria group (18 clones) and the ${\alpha}$-proteobacteria group (14 clones). We found that halophyte species and mudflat environment both affected the rhizosphere bacterial communities.

Minimum Structural Requirements of R-phenoxy Substituents for Herbicidal Evaluation of O-(2-phenoxy)ethyl-N-aralkylcarbamate Analogues against Phytoene Desaturase (Phytoene Desaturase에 대한 O-(2-Phenoxy)ethyl-N-aralkylcarbamates 유도체의 제초성 평가를 위한 R-phenoxy 치환기들의 구조적인 요건)

  • Choi, Won-Seok;Lee, Jae-Whang;Hwang, Seung-Woo;Sung, Nack-Do
    • The Korean Journal of Pesticide Science
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    • v.14 no.1
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    • pp.72-77
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    • 2010
  • The minimum structural requirements of R-phenoxy substituents for herbicidal evaluation of O-(2-(R)-phenoxy)-ethyl-N-aralkylcarbamate (1-15) analogues against phytoene desaturase (PDS) based on the three dimensional quantitative structure-activity relationships (3D-QSARs: CoMFA and CoMSIA) were studied quantitatively. The correlativity and predictability ($r^2_{cv.}=0.753$ and $r^2_{ncv.}=0.964$) of the CoMFA 1 model were higher than those of the rest models. The PDS inhibitory activities from the optimized CoMFA 1 model were depend upon the steric field (44.0%), electrostatic field (36.3%), and hydrophobic field (19.6%) of O-(2-(R)-phenoxy)ethyl-Naralkylcarbamate analogues. From the CoMFA contour maps on the structure of the most active compound (5), if it has the steric favor at meta-, para-position on the phenoxy ring, the negative charge favor in meta-position and positive charge favor in the outside part of para-position, the inhibitory activity will be predicted to increase. Also, if ortho-, para-position, and outside of phenoxy ring are hydrophilic favor, and meta-position is hydrophobic favor, it is predicted that the inhibitory activity against PDS will be able to increase.