• Title/Summary/Keyword: functional compound

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Virtual screening, molecular docking studies and DFT calculations on JNK3

  • Priya, dharshini;Thirumurthy, Madhavan
    • Journal of Integrative Natural Science
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    • v.15 no.4
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    • pp.179-186
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    • 2022
  • The c-Jun N-terminal kinase (JNK3) play major role in neurodegenerative diseases like Alzheimer's disease, Parkinson's disease, cerebral ischemia and other Central Nervous System disorders. Since JNK3 is primarily stated in the brain and stimulated by stress-stimuli, this situation is conceivable that inhibiting JNK3 could be a possible treatment for the mechanisms underlying neurodegenerative diseases. In this study drugs from Zinc15 database were screened to identify the JNK3 inhibitors by Molecular docking and Density functional theory approach. Molecular docking was done by Autodock vina and the ligands were selected based on the binding affinity. Our results identified top ten novel ligands as potential inhibitors against JNK3. Molecular docking revealed that Venetoclax, Fosaprepitant and Avapritinib exhibited better binding affinity and interacting with proposed binding site residues of JNK3. Density functional theory was used to compute the values for energy gap, lowest unoccupied molecular orbital (LUMO), and highest occupied molecular orbital (HOMO). The results of Density functional theory study showed that Venetoclax, Fosaprepitant and Avapritinib serves as a lead compound for the development of JNK3 small molecule inhibitors.

Scalaran-type sesterterpenes from a Marine Sponge Smenospongia species showing the AMPK activation

  • Hwang, Buyng-Su;Rho, Jung-Rae
    • Journal of the Korean Magnetic Resonance Society
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    • v.16 no.1
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    • pp.1-10
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    • 2012
  • A new scalaran class sesterterpenoid with five known ones was isolated from a marine sponge Smenospongia species collected from the Gageo island, Korea. Chemical structure of all of compounds was determined on the basis of a combination of extensive 1D and 2D NMR experiments and MS data. The new compound exhibited a new functional group on a common scalaran sesterterpene skeleton, identified as 12-deacetoxy-23-deacetoxyscalarin. The compound 1 moderately showed the effect of the activation of AMP-activated protein kinase (AMPK) in L6 myoblast cell.

A Quinolone Alkaloid, from the Aleurone Layer of Oryza sativa cv. Mihyangbyo, Inhibits Growth of Cultured Human Leukemia Cell

  • Chung, Ha-Sook
    • Preventive Nutrition and Food Science
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    • v.7 no.2
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    • pp.119-122
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    • 2002
  • Oryza sativa cv. Mihyangbyo is one of several recently developed varieties of rice; characterized by high levels of aromatic components, which may increase its sensory and nutritional properties. In conjunction with our continuing investigation of bioactive components of improved grain varieties, a quinolone alkaloid was isolated from the n-butanol soluble fraction of the aleurone layer of Oryza sativa cv. Mihyangbyo (Gramineae) through activity-guided fractionation and isolation. The compound exhibited moderate antineoplastic activity in a human leukemia cell line (U937) with an $IC_{50}$/ value of 118.1 ug/mL, based on the MTT(3-[4, 5]dimethylthiazol-2-yl]-2, 5-diphenyltetrazolium bromide) cell proliferation assay. The chemical structure of the functional compound was determined, based on physical and spectroscopic characteristics.

Synthesis and Characterization of Quaterrylene Bisimide as NIR Colorant (NIR Colorant용 Quaterrylene Bisimide의 합성 및 특성 연구)

  • Park, Keun-Soo;Jeong, Yeon-Tae
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.24 no.5
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    • pp.398-403
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    • 2011
  • Recently, Near-infrared (NIR)colorant is intriguing and attractive but full of challenges. Although some cyanine colorant have been commercialized, near-infrared colorant with intensive NIR absorption, good chemical and photo-stability, and high solubility still remain as target compound. Certain polycyclic aromatic compounds such as quaterrylene represent a key class of NIR colorant and also give rise to outstanding physical and chemical properties after appropriate chemical modification. In this study, We have tried to introduceimide functional group to quaterrylene in order to give chemical and thermal stability. Finally, N,N'-bis (2,6-diisopropylphenyl)-quarterrylene-3,4:13,14-tetracarboximide was synthesized and evaluated its properties using $^1H$ NMR, Maldi-tof, TGA, and UV/VIS/NIR spectroscopy as NIR colorant. The quaterrylene bisimide compound exhibit a excellent thermal stability and chemical stability.

Influence of Mastication en Properties of Carbon Black-Filled NR Compounds

  • Park, Sung-Seen
    • Macromolecular Research
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    • v.8 no.2
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    • pp.73-79
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    • 2000
  • The influence of mastication of natural rubber (NR) on properties of carbon black-filled NR compounds was studied. Variations of viscosities of the masticated NR and the carbon black-filled NR compound by heating were also investigated. The viscosities of the compounds decreased by increasing the mastication time of the raw rubber. The viscosities of the masticated NR and the compounds increased by increasing the heating time. This was explained by the combination reaction between functional groups in the rubber. The viscosity increment of the masticated rubber and the compounds by heating became larger with increased mastication time. Cure rate of the compound became faster by increasing the mastication time. Modulus of the vulcanizate made of the rubber masticated for a long time was higher than that of the vulcanizate made of the rubber masticated for a short time while elongation at break of the former was shorter than that of the latter. This was explained by the content of bound rubber and chain length of the rubber molecules.

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A Study on the Reliability of Plastic BGA Package (플라스틱 BGA 패키지의 신뢰성에 관한 연구)

  • Kim, Gyeong Seop;Sin, Yeong Ui
    • Journal of Welding and Joining
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    • v.18 no.2
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    • pp.222-222
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    • 2000
  • PBGA(Plastic Ball Grid Array) is composed of some materials such as PCB(Printed Circuit Board), epoxy molding compound, die attach and so on. Reliability of PBGA package is weak compared with plastic packages. The weak points of reliability are the lower resistance to popcorn cracking, which is induced by moisture absorption in PCB, and the pressure cooker test corrosion, which is the basic problem due to the material characteristics of PCB. Introducing the PCB baking and the plasma treatment cleared the popcorn cracking phenomenon. The PCB baking and plasma treatment reduced the epoxy void by eliminating the source of moisture vaporization during the epoxy curing and enhanced the adhesion between PCB and epoxy. Also, plasma treatment enhanced the wettability of epoxy on PCB. The problem of corrosion is cleared using multi-functional epoxy. This type of EMC(Epoxy Molding Compound) is recommended in package using PCB as a substrate. (Received November 19, 1999)

A Study on the Reliability of Plastic BGA Package (플라스틱 BGA 패키지의 신뢰성에 관한 연구)

  • 김경섭;신영의
    • Journal of Welding and Joining
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    • v.18 no.2
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    • pp.95-99
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    • 2000
  • PBGA(Plastic Ball Grid Array) is composed of some materials such as PCB(Printed Circuit Board), epoxy molding compound, die attach and so on. Reliability of PBGA package is weak compared with plastic packages. The weak points of reliability are the lower resistance to popcorn cracking, which is induced by moisture absorption in PCB, and the pressure cooker test corrosion, which is the basic problem due to the material characteristics of PCB. Introducing the PCB banking and the plasma treatment cleared the popcorn cracking phenomenon. The PCB banking and plasma treatment reduced the epoxy void by eliminating the source of moisture vaporization during the epoxy curing and enhanced the adhesion between PCB and epoxy. Also, plasma treatment enhanced the wettability of epoxy on PCB. The problem of corrosion is cleared using multi-functional epoxy. This type of EMC(Epoxy Molding Compound) is recommended in package using PCB as a substrate.

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Identification of a new analogue of sildenafil from functional food for penile erectile dysfunction

  • Shin, Myoung-Hee;Hong, Moo-Ki;Lee, Young-Ja;Kim, Woo-Sung;Hong, Ki-Hyung;Jung, Yeon-Chan;Kim, In-Bok
    • Proceedings of the PSK Conference
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    • 2002.10a
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    • pp.234.1-234.1
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    • 2002
  • Any food additive as a chemical synthetic compound. whose criteria and standards are not notified publicly and foods using an food additives containing such a chemical synthetic compound or foods containing it shall not be sold. or manufactured. imported. processed. used. prepared. stored. transported. or displayed for the purpose of sale. Some food manufacturers have illegally added drugs to foods not notifying this. Moreover. structure-modified new drugs could be added. But it is almost impossible to detect these by ordinary laboratory inspection. Thus the study about the identification of analogues of pending drugs is imminent. (omitted)

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HPLC Method Validation of Naringin Determination in Goheung Yuzu Extract as a Functional Ingredient (건강기능식품 기능성 원료로서 고흥 유자 추출물의 지표성분 Naringin 분석법)

  • Moon, So-Hyun;Ko, Eun-Young;Assefa, Awraris Derbie;Park, Se-Won
    • Journal of the Korean Society of Food Science and Nutrition
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    • v.43 no.11
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    • pp.1737-1741
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    • 2014
  • An HPLC method for determination of naringin was developed to standardize it as a marker compound in Goheung yuzu extract as a functional health food. Optimum results were obtained by C-18 column chromatography using solvent mixtures (A: 0.5% acetic acid, B: acetonitrile) as the stationary phase and mobile phase. The method was fully validated and sensitive with a limit of detection (LOD) of 0.0218 mg/L and limit of quantification (LOQ) of 0.0661 mg/L. The method showed high linearity (coefficient of correlation=0.9986) and high accuracy, as recovery rates of naringin at concentrations of 1, 0.5, 0.1, 0.05 mg/mL were in the ranges of 95.74~98.25%, 97.67~101.01%, 97.33~104.64%, and 95.53~106.82%, respectively. Intra-day and inter-day variation, which are measures of method precision, were 1.39~1.95% and 0.17~1.49%, respectively. Therefore, the method could be used without modification for determination of naringin as a marker compound in Goheung yuzu extracts.

Isolation and Identification of an Antioxidant Substance from Ethanol Extract of Wild Grape (Vitis coignetiea) Seed (머루종자 에탄올 추출물로부터 항산화활성물질 분리 및 동정)

  • Kim, Nan-Young;Choi, Jae-Ho;Kim, Young-Guk;Jang, Mi-Young;Moon, Jea-Hak;Park, Geun-Hyung;Oh, Deog-Hwan
    • Korean Journal of Food Science and Technology
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    • v.38 no.1
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    • pp.109-113
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    • 2006
  • Antioxidant compound(s) were identified from the ethanol extract of wild grape (Vitis coignetiea) seed. Organic solvent fractions of n-hexane, chloroform, ethyl acetate and butanol were obtained from the ethanol extract of wild grape seed, among which ethyl acetate fraction showed the strongest reducing power. Ethyl acetate fraction was further purified through ODS column chromatography and HPLC, and isolated antioxidative active compound was identified through $^1H-NMR$ as (+)-catechin (52.7 g/100 g). (+)-Catechin and ethyl acetate fraction both showed approximately 80% scavenging effect. These results indicated (+)-catechin in the ethyl acetate fraction synergetically interacts with unknown antioxidative compound(s).