• Title/Summary/Keyword: Chemical structure identification

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Synthesis of a Novel Series of Imidazo[1,2-α]pyridines as Acyl-CoA: Cholesterol Acyltransferase (ACAT) Inhibitors

  • Jin, Ying-Lan;Rho, Mun-Chual;Gajulapati, Kondaji;Jung, Hwa-Young;Boovanahalli, Shanthaveerappa K.;Lee, Jee-Hyun;Song, Gyu-Yong;Choi, Jung-Ho;Kim, Young-Kook;Lee, Kyeong;Choi, Yong-Seok
    • Bulletin of the Korean Chemical Society
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    • v.30 no.6
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    • pp.1297-1304
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    • 2009
  • A novel series of imidazo[1,2-$\alpha$]pyridines was designed, synthesized, and tested for their ability to inhibit acyl- CoA:cholesterol acyltransferase. Preliminary lead optimization efforts resulted in the identification of ACAT inhibitors represented by analogues 5b, 5c, 6a, 6c, 7b, and 7c. The ACAT inhibitory activity of these compounds was further established by potent inhibition of cholesteryl ester formation in HepG2 cells by a representative analogue 7b.

Phase identification of $C_3N_4$ in CN films prepared by rf plasma chemical vapor deposition and dc magnetron sputtering

  • Fu, Dejun;Wu, Dawei;Zhang, Zhihong;Meng, Xianquan;He, Mengbing;Guo, Huaixi;Peng, Yougui;Fan, Xiangjun
    • Journal of the Korean Vacuum Society
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    • v.7 no.s1
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    • pp.140-148
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    • 1998
  • We prepared $C_3N_4$ films by rf plasma enhanced chemical vapor deposition(PCVD) and alternating $C_3N_4$/TiN composite films by dc magnetron sputtering. X-ray diffraction (XRD) and transmission electron diffraction (TED) revealed that the structure of the films is amorphous or polycrystalline, depending on deposition conditions and heat treatment. X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared (FTIR) spectroscopy confirmed the presence of $sp_3\; and sp _2$ hybridized C atoms bonded with N atoms in the tetrahedral and hexagonal configurations, respectively. Graphite-free $C_3N_4$ films were obtained by PCVD under optimal conditions. To prepare well crystallized $C_3N_4$ films by magnetron sputtering, we introduced negatively biased gratings in the sputtering system. CN films deposited at grating voltages (Vg) lower than 400V are amorphous. Crystallites of cubic and $\beta$-$C_3N_4$ were formed at increased voltages.

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Isolation and Identification of an Unauthorized Tadalafil Analogue in a Commercial Functional Food (시판 기능성식품으로부터의 타다라필 유도체 부정첨가물질의 분리 및 구조규명)

  • Baek, Du-Jong
    • YAKHAK HOEJI
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    • v.54 no.4
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    • pp.240-243
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    • 2010
  • High-performance liquid chromatography (HPLC) screening method revealed that a propolis product marketed as a functional food contained an undeclared substance similar to tadalafil, the active ingredient of the prescription drug Cialis$^{(R)}$ approved for the treatment of male erectile dysfunction. In order to identify the illegal additive, the propolis product was extracted with methylene chloride, and the extract was purified further using semipreparative HPLC. The chemical structure of the isolated substance was elucidated based on IR, LC/MS-ESI, and $^1H$- and $^{13}C$-NMR spectroscopy, which showed the characteristics similar to tadalafil. The only difference was the substitution of the methyl group at the piperazinedione ring of tadalafil to the amino group of the identified illegal additive.

Quantitative Analysis of Allantoin in Various Rice Varieties

  • Han, Sang-Jun;Ryu, Su-Noh
    • KOREAN JOURNAL OF CROP SCIENCE
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    • v.52 no.4
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    • pp.453-457
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    • 2007
  • Identification and quantification of allantoin in rice grain of selected varieties were investigated. Allantoin was isolated from Jeokjinjubyeo, and its structure has been elucidated on the basis of spectral data. Allantoin was extracted with a 70% acetone and analyzed by high performance liquid chromatographic methods without a previous chemical derivatization. The concentration of allantoin in selected rice varieties was in a narrow range from 2 to 18 mg per 100 g of brown rice. The highest content was detected in Heugkwang with 18.6 mg per 100 g brown rice, while the lowest was 2.59 mg in Yeomyung.

Characterization of BTX-degrading bacteria and identification of substrate interactions during their degradation

  • Oh, Young-Sook;Choi, Sung-Chan
    • Journal of Microbiology
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    • v.35 no.3
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    • pp.193-199
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    • 1997
  • From several industrial wastewaters, 14 bacterial strains which degrade benzene, toluene, o-xylene, m-xylene, or p-xylene (BTX) were obtained. These strains were characterized as to their species composition and the substrate range, kinetic parameters and the substrate interactions were investigated. Although BTX components have a similar chemical structure, isolated strains showed different substrate ranges and kinetic parameters. None of the strains could degrade all of BTX components and most of them showed an inhibition (Haldane) kinetics on BTX, BTX mixtures were removed under inhibitory substrate interactions with variation in the intensity of inhibition. For a complete degradation of BTX, a defined mixed culture containing three different types of patyways was constructed and all of the BTX components were simultaneously degraded with the totla removal rate of 225.69 mg/g biomass/h Judging from the results, the obtained mixed culture seems to be useful for the treatment of BTX-contaminated wastewater or groundwater as well as for the removal of BTX from the contaminated air stream.

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Evaluation anisotropy in stochastic texture images using wavelet transforms for characterizing printing, coating and paper structure

  • Sung, Yong-Joo;Farnood, Ramin
    • Proceedings of the Korea Technical Association of the Pulp and Paper Industry Conference
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    • 2005.11a
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    • pp.45-53
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    • 2005
  • A novel method for evaluating the anisotropy of the deterministic features in a stochastic 2D data is introduced. The ability of the wavelet transform for the identification of the abrupt discontinuities could be used to characterize the boundary of the deterministic area in a 2D stochastic data, such as flocs in paper structure. The one-dimensional wavelet transform with a small-scale range in MD and CD could quantify the amount of the edge in both directions, depending on the intensity of each floc. The flocs that are aligned in the MD direction result in a higher value of local wavelet energy in the CD direction. Therefore, the ratio of the total wavelet energy in CD and MD directions can be used as a new anisotropy index. This index is a measure of the floc-orientation and can provide an excellent tool to obtain the orientation distribution and the major oriented angle of flocs. Various simulated images and real stochastic data such as local gloss variation of printed image and formation image, have been tested and the results show this analysis method is very reliable to measure the anisotropy of the deterministic features.

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RFID-Based Integrated Decision Making Framework for Resource Planning and Process Scheduling for a Pharmaceutical Intermediates Manufacturing Plant (의약품 중간체 생산 공정의 전사적 자원 관리 및 생산 계획 수립을 위한 최적 의사결정 시스템)

  • Jeong, Changjoo;Cho, Seolhee;Kim, Jiyong
    • Korean Chemical Engineering Research
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    • v.58 no.3
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    • pp.346-355
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    • 2020
  • This study proposed a new optimization-based decision model for an enterprise resource planning and production scheduling of a pharmaceutical intermediates manufacturing plant. To do this work, we first define the inflow and outflow information as well as the model structure, and develop an optimization model to minimize the production time (i.e., makespan) using a mixed integer linear programing (MILP). The unique feature of the proposed model is that the optimal process scheduling is established based on real-time resource logistics information using a radio frequency identification (RFID) technology, thereby theoretically requiring no material inventories. essential information for process operation, such as the required amount of raw materials and estimated arrival timing to manufacturing plant, is used as logistics constraints in the optimization model to yield the optimal manufacturing scheduling to satisfy final production demands. We illustrated the capability of the proposed decision model by applying the optimization model to two scheduling problems in a real pharmaceutical intermediates manufacturing process. As a result, the optimal production schedule and raw materials order timing were identified to minimize the makespan while satisfying all the product demands.

Mass Spectrometry-Based Strategy for Effective Disulfide Bond Identification (질량분석기를 활용한 효과적 이황화결합 분석법 개발)

  • Jin, Jonghwa;Min, Hophil;Kwon, Oh-Seung;Oh, Hyun Jeong;Kim, Jongwon;Park, Chulhwan
    • Korean Chemical Engineering Research
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    • v.55 no.1
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    • pp.27-33
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    • 2017
  • The determination of disulfide bonds is important for comprehensive understanding of the chemical structure of protein. So far, many strategies for the disulfide bond analysis have been suggested in terms of speed and sensitivity. However, most of these strategies have not considered free thiol residues in the target protein in the process of determining the disulfide bond. We suggested the strategy which was composed of four steps for the identification of disulfide bonds; the first step was the prediction of possible disulfide bonds, the second step was the determination of free cysteine residues, the third step was the analysis of disulfide bond using a high-resolution mass spectrometry, and the final step was the determination of disulfide bonds based on the comprehensive verification. In this study, we performed the characterization of disulfide bonds for the recombinant protein (HRPE1), where 1 and 5 inter- and intra-chain disulfide bonds were identified, respectively.

Structure-Guided Identification of Novel Phenolic and Phenolic Amide Allosides from the Rhizomes of Cimicifuga heracleifolia

  • Yim, Soon-Ho;Kim, Hyun-Jung;Jeong, Na-Ri;Park, Ki-Deok;Lee, Young-Ju;Cho, Sung-Dong;Lee, Ik-Soo
    • Bulletin of the Korean Chemical Society
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    • v.33 no.4
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    • pp.1253-1258
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    • 2012
  • Two phenolic allopyranosides and two phenolic amide allopyranosides, along with eight known phenolic compounds, including cimicifugic acids, shomaside B, fukiic acid, isoferulic acid, and piscidic acid, were isolated from the n-butanolic extract of rhizomes of Cimicifuga heracleifolia. On-line spectroscopic data for UV, NMR, and MS from a combination of LC-NMR and LC-MS techniques directly and rapidly provided sufficient structural information to identify and confirm all the structures of major phenolic compounds in the extract, in addition to their HPLC profiles. This combined analytic information was then used as a dereplication tool for structure-guided screening in order to isolate unknown phenolic compounds in the extract. Successive fractionation and purification using semi-preparative HPLC acquired four unknown allopyranosides, and their structures were identified as cis-ferulic acid 4-O-${\beta}$-D-allopyranoside, trans-ferulic acid 4-O-${\beta}$-D-allopyranoside, trans-feruloyltyramine 4-O-${\beta}$-D-allopyranoside, and trans-feruloyl-(3-O-methyl)dopamine 4-O-${\beta}$-D-allopyranoside, based on a subsequent spectroscopic interpretation.

Effect of Crystal Form on Bioavailability (결정형이 생체이용률에 미치는 영향)

  • Sohn, Young-Taek
    • Journal of Pharmaceutical Investigation
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    • v.34 no.6
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    • pp.443-452
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    • 2004
  • Habit is the description of the outer appearance of a crystal. If the environment of a growing crystal affects its external shape without changing its internal structure, a different habit results. Crystal habit and the internal structure of a drug can affect bulk and physicochemical properties, which range from flowability to chemical stability. A polymorph is a solid crystalline phase of a given compound resulting from the possibility of at least two different arrangements of the molecules of that compound in the solid state. Chemical stability and solubility changes due to polymorphism can have an impact on a drug's bioavailability and its development program. During crystallization from a solution, crystals separating may consist of a pure component or be a molecular compound. Solvates are molecular complexes that have incorporated the crystallizing solvent molecule in their lattice. When the solvent incorporated in the solvate is water, it is called a hydrate. To distinguish solvates from polymorphs, which are not molecular compounds, the term pseudopolymorph is used. Identification of possible hydrate compounds is important since their aqueous solubilities can be significantly less than their anhydrous forms. Conversion of an anhydrous compound to a hydrate within the dosage form may reduce the dissolution rate and extent of drug absorption. An amorphous solid may be treated as a supercooled liquid in which the arrangement of molecules is random. Amorphous solids lack the three-dimensional long-range order found in crystalline solids. Since amorphous forms are usually of higher thermodynamic energy than corresponding crystalline forms, solubilities as well as dissolution rates are generally greater. A study on crystal form includes characterization of (l)crystal habit, (2)polymorphism, (3)pseudopolymorphism, (4)amorphous solid.