• Title/Summary/Keyword: candidate materials

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Drug-likeness and Oral bioavailability for Chemical Compounds of Medicinal Materials Constituting Oryeong-san (오령산 구성약재 성분의 Drug-likeness와 Oral bioavailability)

  • Kim, Sang-Kyun;Lee, Seungho
    • The Korea Journal of Herbology
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    • v.33 no.5
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    • pp.19-37
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    • 2018
  • Objectives : Oryeong-san was composed of Alismatis Rhizoma, Atractylodis Rhizoma Alba, Poria Sclerotium, Polyporus, Cinnamomi Cortex, and known to have hundreds of chemical compounds. The aim of this study was to screen chemical compounds constituting Oryeong-san with the drug-likeness and oral bioavailability from the analysis of their physicochemical properties. Methods : A list of chemical compounds of Oryeong-san was obtained from TM-MC(database of medicinal materials and chemical compounds in Northeast Asian traditional medicine). To remove redundant compounds, the SMILES (Simplified Molecular Input Line Entry System) strings of each compound were identified. All of the physicochemical properties for the compounds were calculated using the DruLiTo(Drug Likeness Tool). Drug-likeness was estimated by QED(Quantitative Estimate of Druglikeness) and OB(Oral bioavailability) was checked based on the Veber's rules. Results : A total of 475 compounds were obtained by eliminating duplication among 544 compounds of 5 medicinal materials. Analysis of the physicochemical properties revealed that the most common values were MW(molecular weight) 200~300 g/mol, ALOGP(octanol-water partition coefficient) 1~2, HBA(number of hydrogen bond acceptors) 0~1, HBD(number of hydrogen bond donors) 0, PSA(polar surface area) 0~50 angstrom, ROTB(number of rotatable bonds) 1, AROM(number of aromatic rings) 0, and ALERT(number of structural alerts) 1. QED had 93% of the values between 0.2 and 0.7, and OB had 90% of the value of TRUE. Conclusions : We in this paper screened the candidate active compounds of Oryeong-san using the QED and Veber's rules. In the future, we will use the screening results to analyze the mechanism of Oryeong-san based on systems pharmacology.

Fabrication and Electrochemical Characterization of N/S co-doped Carbon Felts for Electric Double-Layer Capacitors (전기이중층 커패시터용 질소/황이 동시에 도핑된 탄소 펠트의 제조 및 전기화학적 성능 평가)

  • Lee, Byoung-Min;Yun, Je Moon;Choi, Jae-Hak
    • Korean Journal of Materials Research
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    • v.32 no.5
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    • pp.270-279
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    • 2022
  • In this study, N/S co-doped carbon felt (N/S-CF) was prepared and characterized as an electrode material for electric double-layer capacitors (EDLCs). A commercial carbon felt (CF) was immersed in an aqueous solution of thiourea and then thermally treated at 800 ℃ under an inert atmosphere. The prepared N/S-CF showed a large specific surface area with hierarchical pore structures. The electrochemical performance of the N/S-CF-based electrode was evaluated using both 3-electrode and 2-electrode systems. In the 3-electrode system, the N/S-CF-based electrode showed a good specific capacitance of 177 F/g at 1 A/g and a good rate capability of 41% at 20 A/g. In the 2-electrode system (symmetric capacitor), the freestanding N/S-CF-based electrode showed a specific capacitance of 275 mF/cm2 at 2 mA/cm2, a rate capability of 62.5 % at 100 mA/cm2, a specific power density of ~ 25,000 mW/cm2 at an energy density of 23.9 mWh/cm2, and a cycling stability of ~ 100 % at 100 mA/cm2 after 20,000 cycles. These results indicate the N/S co-doped carbon felts can be a promising candidate as a new electrode material in a symmetric capacitor.

Effect of Sulfation on Physicochemical Properties of ZrO2 and TiO2 Nanoparticles

  • Wijaya, Karna;Pratika, Remi Ayu;Fitri, Edhita Rahmawati;Prabani, Prisnu Fadilah;Candrasasi, Yufinta;Saputri, Wahyu Dita;Mulijani, Sri;Patah, Aep;Wibowo, Arief Cahyo
    • Korean Journal of Materials Research
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    • v.32 no.3
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    • pp.125-131
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    • 2022
  • Effect of sulfation processes on the physicochemical properties of ZrO2 and TiO2 nanoparticles were thoroughly investigated. SO4/ZrO2 and SO4/TiO2 catalysts were synthesized to identify the acidity character of each. The wet impregnation method of ZrO2 and TiO2 nanoparticles was employed using H2SO4 with various concentrations of 0.5, 0.75, and 1 M, followed by calcination at 400, 500, and 600 ℃ to obtain optimum conditions of the catalyst synthesis process. The highest total acidity was found when using 1 M SO4/ZrO2-500 and 1 M SO4/TiO2-500 catalysts, with total acidity values of 2.642 and 6.920 mmol/g, respectively. Sulfation increases titania particles via agglomeration. In contrast, sulfation did not practically change the size of zirconia particles. The sulfation process causes color of both catalyst particles to brighten due to the presence of sulfate. There was a decrease in surface area and pore volume of catalysts after sulfation; the materials' mesoporous structural properties were confirmed. The 1 M SO4/ZrO2 and 1 M SO4/TiO2 catalysts calcined at 500 ℃ are the best candidate heterogeneous acid catalysts synthesized in thus work.

Morphological study of porous aromatic schiff bases as a highly effective carbon dioxide storages

  • Rehab Hammoda;Naser Shaalan;Mohammed H. Al-Mashhadani;Dina S. Ahmed;Rahimi M. Yusop;Ali H. Jawad;Emad Yousif
    • Analytical Science and Technology
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    • v.36 no.5
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    • pp.236-249
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    • 2023
  • Carbon dioxide (CO2) capture and storage is a critical issue for mitigating climate change. Porous aromatic Schiff base complexes have emerged as a promising class of materials for CO2 capture due to their high surface area, porosity, and stability. In this study, we investigate the potential of Schiff base complexes as an effective media for CO2 storage. We review the synthesis and characterization of porous aromatic Schiff bases materials complexes and examine their CO2 sorption properties. We find that Schiff base complexes exhibit high CO2 adsorption capacity and selectivity, making them a promising candidate for use in carbon capture applications. Moreover, we investigate the effect of various parameters such as temperature, and pressure on the CO2 adsorption properties of Schiff base complexes. The Schiff bases possessed tiny Brunauer-Emmett-Teller surface areas (4.7-19.4 m2/g), typical pore diameters of 12.8-29.43 nm, and pore volumes ranging from 0.02-0.073 cm3/g. Overall, our results suggest that synthesized complexes have great potential as an effective media for CO2 storage, which could significantly reduce greenhouse gas emissions and contribute to mitigating climate change. The study provides valuable insights into the design of novel materials for CO2 capture and storage, which is a critical area of research for achieving a sustainable future.

Aqueous extract of Laurus nobilis leaf accelerates the alcohol metabolism and prevents liver damage in single-ethanol binge rats

  • Jae In Jung;Yean-Jung Choi;Jinhak Kim;Kwang-Soo Baek;Eun Ji Kim
    • Nutrition Research and Practice
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    • v.17 no.6
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    • pp.1113-1127
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    • 2023
  • BACKGROUND/OBJECTIVES: Excessive alcohol consumption has harmful health effects, including alcohol hangovers and alcohol-related liver disease. Therefore, methods to accelerate the alcohol metabolism are needed. Laurus nobilis is a spice, flavoring agent, and traditional herbal medicine against various diseases. This study examined whether the standardized aqueous extract of L. nobilis leaves (LN) accelerates the alcohol metabolism and protects against liver damage in single-ethanol binge Sprague-Dawley (SD) rats. MATERIALS/METHODS: LN was administered orally to SD rats 1 h before ethanol administration (3 g/kg body weight [BW]) at 100 and 300 mg/kg BW. Blood samples were collected 0.5, 1, 2, and 4 h after ethanol administration. The livers were excised 1 h after ethanol administration to determine the hepatic enzyme activity. The alcohol dehydrogenase (ADH), aldehyde dehydrogenase (ALDH), superoxide dismutase (SOD), and glutathione peroxidase (GPx) activities in the liver tissue were measured. RESULTS: LN decreased the serum ethanol and acetaldehyde levels in ethanol-administered rats. LN increased the hepatic ADH and ALDH activities but decreased the alanine aminotransferase, aspartate aminotransferase, and gamma-glutamyl transferase activities in the ethanol-administered rats. In addition, LN inhibited lipid peroxidation and increased the activities of SOD and GPx. CONCLUSIONS: LN modulates the mediators of various etiological effects of excessive alcohol consumption and enhances the alcohol metabolism and antioxidant activity, making it a potential candidate for hangover treatments.

Evaluation of the Applicability of Azon and Azo-Core for Enhancing Airtightness and Thermal Insulation Performance of Insulated Shutters (단열 셔터의 기밀성능 및 단열성능 확보를 위한 Azon 및 Azo-Core의 적용성 평가)

  • Kil, Min-Woo;Kim, Gyu-Yong;Choi, Byung-Cheol;Ji, Sung-Jun;Youn, Hye-Young;Nam, Jeong-Soo
    • Journal of the Korea Institute of Building Construction
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    • v.24 no.4
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    • pp.437-445
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    • 2024
  • This study investigated the thermal insulation performance of Azon and Azo-Core, two materials commonly used in window frames, for potential application in window shutters. A three-pronged evaluation approach was employed, utilizing the Therm 7.4 software, confidential test results, and dedicated thermal insulation testing. The simulation data indicated that both Azon and Azo-Core offered superior insulating properties compared to conventional shutter insulation materials. When incorporated into shutters, these materials achieved a first-grade sealing performance and a measured average thermal conductivity of 2.018W/m2·K. While this thermal conductivity value surpasses the standard requirements of 1.5W/m2·K for central regions and 1.8W/m2·K for southern regions in Korea, it falls within the acceptable limit of 2.2W/m2·K established for the Jeju region. Based on these findings, Azo-Core, warranting further dedicated research, presents itself as a promising candidate for shutter insulation material, particularly in applications targeting the Jeju region.

Transient Liquid Phase Sintering of LCCC(La0.8Ca0.2Cr0.9Co0.1O3-δ) with the Addition of CaCrO4 (CaCrO4 첨가에 따른 LCCC(La0.8Ca0.2Cr0.9Co0.1O3-δ)의 전이액상소결거동)

  • Lee, Ho-Chang;Kang, Bo-Kyung;Lee, Joon-Hyung;Heo, Young-Woo;Kim, Jae-Yuk;Kim, Jeong-Joo
    • Journal of the Korean Ceramic Society
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    • v.49 no.2
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    • pp.197-203
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    • 2012
  • In this study, in order to improve densification of $La_{0.8}Ca_{0.2}Cr_{0.9}Co_{0.1}O_{3-\delta}$ (LCCC), which is known for one of the most proper candidate interconnector materials in the solid oxide fuel cells, $CaCrO_4$ was prepared via solid oxide synthesis route and added to the LCCC with different amount and particle sizes. As the amount of the $CaCrO_4$ increased, porosity of the sintered samples increased, and the pore size was proportional to the particle size of the $CaCrO_4$. This supports the fact that the $CaCrO_4$ phase forms liquid during sintering and permeate into the matrix leaving behind large pores. Then the liquid reacts with the matrix through the solid solution. However, when the samples were sintered with a slow ramp up rates, the porosity decreased. This is thought to be caused by the progressive solid solution of $CaCrO_4$ before the temperature reach to the melting temperature and forms a fluent amount of liquids. The sintering behavior of the LCCC with the addition of $CaCrO_4$ was analyzed through the transient liquid phase sintering on the basis of the microstructure observation and phase identification by x-ray diffraction.

Structural and Electrical Properties of Amorphous 2Ti4O12 Thin Films Grown on TiN Substrate (TiN 기판 위에 성장시킨 비정질 BaSm2Ti4O12 박막의 구조 및 전기적 특성 연구)

  • Park, Yong-Jun;Paik, Jong-Hoo;Lee, Young-Jin;Jeong, Young-Hun;Nahm, Sahn
    • Korean Journal of Materials Research
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    • v.18 no.4
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    • pp.169-174
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    • 2008
  • The structural and electrical properties of amorphous $BaSm_2Ti_4O_{12}$ (BSmT) films on a $TiN/SiO_2/Si$ substrate deposited using a RF magnetron sputtering method were investigated. The deposition of BSmT films was carried out at $300^{\circ}C$ in a mixed oxygen and argon ($O_2$ : Ar = 1 : 4) atmosphere with a total pressure of 8.0 mTorr. In particular, a 45 nm-thick amorphous BSmT film exhibited a high capacitance density and low dissipation factor of $7.60\;fF/{\mu}m2$ and 1.3%, respectively, with a dielectric constant of 38 at 100 kHz. Its capacitance showed very little change, even in GHz ranges from 1.0 GHz to 6.0 GHz. The quality factor of the BSmT film was as high as 67 at 6 GHz. The leakage current density of the BSmT film was also very low, at approximately $5.11\;nA/cm^2$ at 2 V; its conduction mechanism was explained by the the Poole-Frenkel emission. The quadratic voltage coefficient of capacitance of the BSmT film was approximately $698\;ppm/V^2$, which is higher than the required value (<$100\;ppm/V^2$) for RF application. This could be reduced by improving the process condition. The temperature coefficient of capacitance of the film was low at nearly $296\;ppm/^{\circ}C$ at 100 kHz. Therefore, amorphous BSmT grown on a TiN substrate is a viable candidate material for a metal-insulator-metal capacitor.

Amphotericin B Aggregation Inhibition with Novel Nanoparticles Prepared with Poly(${\varepsilon}$-caprolactone)/Poly(N,N-dimethylamino-2-ethyl methacrylate) Diblock Copolymer

  • Shim, Yong-Ho;Kim, You-Chan;Lee, Hong-Joo;Bougard, Francois;Dubois, Philippe;Choi, Ki-Choon;Chung, Chung-Wook;Kang, Dae-Hwan;Jeong, Young-Il
    • Journal of Microbiology and Biotechnology
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    • v.21 no.1
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    • pp.28-36
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    • 2011
  • Diblock copolymers composed of poly(${\varepsilon}$-caprolactone) (PCL) and poly(N,N-dimethylamino-2-ethyl methacrylate) (PDMAEMA), or methoxy polyethylene glycol(PEG), were synthesized via a combination of ring-opening polymerization and atom-transfer radical polymerization in order to prepare polymeric nanoparticles as an antifungal drug carrier. Amphotericin B (AmB), a natural antibiotic, was incorporated into the polymeric nanoparticles. The physical properties of AmB-incorporated polymeric nanoparticles with PCL-b-PDMAEMA and PCL-b-PEG were studied in relation to morphology and particle size. In the aggregation state study, AmB-incorporated PCL-b- PDMAEMA nanoparticles exhibited a monomeric state pattern of free AmB, whereas AmB-incorporated PCL-b- PEG nanoparticles displayed an aggregated pattern. In in vitro hemolysis tests with human red blood cells, AmBincorporated PCL-b-PDMAEMA nanoparticles were seen to be 10 times less cytotoxic than free AmB (5 ${\mu}g$/ml). In addition, an improved antifungal activity of AmBincorporated polymeric nanoparticles was observed through antifungal activity tests using Candida albicans, whereas polymeric nanoparticles themselves were seen not to affect activity. Finally, in vitro AmB release studies were conducted, proving the potential of AmB-incorporated PCL-b-PDMAEMA nanoparticles as a new formulation candidate for AmB.

Effects of CaCO3 on the Defects and Grain Boundary Properties of ZnO-Co3O4-Cr2O3-La2O3 Ceramics (ZnO-Co3O4-Cr2O3-La2O3 세라믹스의 결함과 입계 특성에 미치는 CaCO3의 영향)

  • Hong, Youn-Woo;Ha, Man-Jin;Paik, Jong-Hoo;Cho, Jeong-Ho;Jeong, Young-Hun;Yun, Ji-Sun
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.31 no.5
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    • pp.307-312
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    • 2018
  • Liquid phases in ZnO varistors cause more complex phase development and microstructure, which makes the control of electrical properties and reliability more difficult. Therefore, we have investigated 2 mol% $CaCO_3$ doped $ZnO-Co_3O_4-Cr_2O_3-La_2O_3$ (ZCCLCa) bulk ceramics as one of the compositions without liquid phase sintering additive. The results were as follows: when $CaCO_3$ is added to ZCCLCa ($644{\Omega}cm$) acting as a simple ohmic resistor, CaO does not form a secondary phase with ZnO but is mostly distributed in the grain boundary and has excellent varistor characteristics (high nonlinear coefficient ${\alpha}=78$, low leakage current of $0.06{\mu}A/cm^2$, and high insulation resistance of $1{\times}10^{11}{\Omega}cm$). The main defects $Zn_i^{{\cdot}{\cdot}}$ (AS: 0.16 eV, IS & MS: 0.20 eV) and $V_o^{\bullet}$ (AS: 0.29 eV, IS & MS: 0.37 eV) were found, and the grain boundaries had 1.1 eV with electrically single grain boundary. The resistance of each defect and grain boundary decreases exponentially with increasing the measurement temperature. However, the capacitance (0.2 nF) of the grain boundary was ~1/10 lower than that of the two defects (~3.8 nF, ~2.2 nF) and showed a tendency to decrease as the measurement temperature increased. Therefore, ZCCLCa varistors have high sintering temperature of $1,200^{\circ}C$ due to lack of liquid phase additives, but excellent varistor characteristics are exhibited, which means ZCCLCa is a good candidate for realizing chip type or disc type commercial varistor products with excellent performance.