• Title/Summary/Keyword: Chemical structure analysis

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Cytotoxic Polyketides from the Marine Sponge Discodermia calyx

  • Shinde, Pramod B.;Mansoor, Tayyab A.;Luo, Xuan;Hong, Jong-Ki;Lee, Chong-O.;Jung, Jee-H.
    • Bulletin of the Korean Chemical Society
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    • v.28 no.6
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    • pp.990-994
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    • 2007
  • Bioassay-guided fractionation of the MeOH extract from the sponge Discodermia calyx collected off the coast of Jeju Island, South Korea, led to the isolation of a polyketide, icadamide C (1), along with previously reported theopederin K (3). Structure elucidation was performed by a combination of high resolution mass and 2D-NMR (principally COSY, HMBC, HSQC, and NOESY) spectroscopy. Stereochemistry of compound 1 was determined as 2R*, 3R*, 6R*, 10S*, 11S*, 12R*, 13S*, 15R* and 2'S by NMR data and Marfey analysis. Isolated metabolites displayed potent cytotoxic activity against a small panel of five human solid tumor cell lines with ED50 values of less than 0.1 μg/mL.

Quantum Chemical Analysis of Structure-Activity Relationships in Salicylic Acids as Anti-inflammatory Drugs (소염제로서의 살리씰산유도체의 구조-활성 상관관계에 관한 양자화학적 해석)

  • Rhee, Jong-Dal;Koo, Bon-Ki
    • YAKHAK HOEJI
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    • v.33 no.2
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    • pp.87-100
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    • 1989
  • Salicylic acids as anti-inflammatory agents were analyzed by ab initio, quantum chemical methods to study the possible modes of binding to the receptor. As the result of multiple regression analysis of reactivity indices and interpretation of normalized frontier orbital charges of drugs, potency seems to be related to energy of HOMO and LUMO at the 5 position of benzene ring, and in the 5-phenyl substituted case, the para position of substituting ring is important. The binding occurs first at the positive site of its receptor. The charge density exhibited by the frontier orbitals suggests that charge moves from receptor site to carboxyl group. The electrostatic orientation effect makes an important contribution to the binding of the active molecules to their receptors. Also the electrostatic potential model may be able to rationalize the source of activity or inactivity of the drugs under investigation.

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Pyrolytic Carbon Coating on A Simulated Fuel by Fluidized Bed Type Chemical Vapour Deposition

  • Park, Y.;Kim, Bong G.;Lee, Young W.;Dong S. Sohn
    • Proceedings of the Korean Nuclear Society Conference
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    • 1997.05b
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    • pp.159-164
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    • 1997
  • Pyrolytic carbon layer was coated on A1203 balls by fluidized bed type chemical vapour deposition unit to develop the coating technology for the preparation of coated nuclear fuel. The deposition was carried out at the temperature ranges between 110$0^{\circ}C$ and 130$0^{\circ}C$ with various gas contents and flow rates. Source and carrier gas were propane and argon, respectively. X-ray analysis shows that the deposition layer was typical carbon spectra. The growth rate of carbon layer depended on the amount of source gas and the deposition temperature. For the alumina balls with 2mm in diameter, the deposition rate was 11${\mu}{\textrm}{m}$/hr in the flow gases containing 30% source gas at 130$0^{\circ}C$ with a total flow rate of 2.0$\ell$/min. Microstructural observation of the deposits with scanning electron microscope revealed that the deposits had relatively dense and isotropic structure. Chemical analysis by energy dispersive spectroscopy showed that the layer was pure carbon.

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A Method of Structure Analysis for Crystals Containing Semi-heavy Atom (準重原子를 포함하는 結晶의 새로운 構造解析法)

  • Kim, Jik-Tae;Shin, Hyun-So;Koo, Chung-Hoe
    • Journal of the Korean Chemical Society
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    • v.16 no.1
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    • pp.13-17
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    • 1972
  • A method is described to obtain the refined atomic coordinates from two dimensional electron density projections containing partially or completely overlapped semiheavy atoms. Benzidine perchlorate and hydrazonium diphosphate were used in this work as examples. The results show that the suggested method gives an excellent guide.

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One Pot Synthesis of Bioactive Novel Cyanopyridones

  • Khokhani, Kamlesh;Khatri, Taslimahemad;Patel, Praful
    • Journal of the Korean Chemical Society
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    • v.57 no.4
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    • pp.476-482
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    • 2013
  • Cyanopyridone was prepared by the condensation of cyanoacetamide, substituted arylaldehydes and malononitrile in presence of pipyridine. The structure of the synthesized compound CP 1-20 was assigned on the basis of elemental analysis, IR, $^1H$-NMR and mass spectroscopy. These compounds were also screened for antimicrobial activity. The Minimum Inhibitory Concentration (MIC) of all the synthesized compounds was compared with standard drugs.

Crystal Growth and Spectroscopic Investigation of Yb,Er:$YCa_4O{(BO_3)}_3$ for 1.55$\mu m$ Laser

  • Jeong, Suk-Jong;Yu, Young-Moon
    • Proceedings of the Optical Society of Korea Conference
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    • 1999.08a
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    • pp.220-221
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    • 1999
  • Single crystals of Yttrium Calcium Oxyborate (YCOB) doped with different concentrations of Er3+ and Yb3+ ions were growth by Czochralski method. High qualities of crystals in morphology and transparency were obtained . Analysis on crystal structure and lattice parameters were performed by X-ray diffraction method. It was found that congruent melting composition is YCA4.2O1.2(BO3)3. Absorption and fluorescence properties of grown crystals were also reported.

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Synthesis of Trimetallic Au@Pb@Pt Core-shell Nanoparticles and their Electrocatalytic Activity toward Formic Acid and Methanol

  • Patra, Srikanta;Yang, Hae-Sik
    • Bulletin of the Korean Chemical Society
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    • v.30 no.7
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    • pp.1485-1488
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    • 2009
  • A facile, seed-mediated preparation method of trimetallic Au@Pb@Pt core-shell nanoparticles is developed. Au nanoparticles are the template seeds onto which sequentially reduced Pb and Pt are deposited. The trimetallic core-shell structure is confirmed by UV-Vis spectroscopy, TEM and EDS analysis, and cyclic voltammetry. The trimetallic Au@Pb@Pt core-shell nanoparticles show high electrocatalytic activity for formic acid and methanol electrooxidation.

Pharmacophore Modelling, Quantitative Structure Activity Relationship (QSAR) and Docking Studies of Pyrimidine Analogs as Potential Calcium Channel Blockers

  • Choudhari, Prafulla B.;Bhatia, Manish S.;Jadhav, Swapnil D.
    • Journal of the Korean Chemical Society
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    • v.57 no.1
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    • pp.99-103
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    • 2013
  • The present communication deals with the Pharmacophore modeling, 3D QSAR and docking analysis on series of Pyrimidine derivatives as potential calcium channel blockers. The computational studies showed hydrogen bond donor, hydrogen bond acceptor, and hydrophobic group are important features for calcium channel blocking activity. These studies showed that Pyrimidine scaffold can be utilized for designing of novel calcium channels blockers for CVS disorders.