• Title/Summary/Keyword: intermediates

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Quantum Mechanical Investigation on the Intermediates of Alkene-Ozone Reaction (알켄-오존 반응의 중간 생성물에 대한 ab initio 양자역학적 고찰)

  • Kang, Chang Deok;Kim, Seung Jun
    • Journal of the Korean Chemical Society
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    • v.42 no.2
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    • pp.161-171
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    • 1998
  • The geometrical parameters, vibrational frequencies, and IR intensities for primary ozonide (POZ), secondary ozonide (SOZ) and carbonyl oxide as the intermediates of alkene-ozone reaction have been predicted using high level ab initio quantum mechanical method with various basis sets. In general, the polarization function decreases bond lengths and bond angles, while the electron correlation effect increases bond lengths slightly. The electronic structure of carbonyl oxide has been predicted to be zwitterionic structure and energy difference between zwitterionic and diradical structure is evaluated to be 22.4 kcal/mol at TZ2P CISD level of theory. The experimental vibrational frequencies and IR intensities of POZ and SOZ will be compared and discussed with our high level theoretical predictions.

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Fast Determination of Multiple-Reaction Intermediates for Long-Chain Dicarboxylic Acid Biotransformation by Gas Chromatography-Flame Ionization Detector

  • Cho, Yong-Han;Lee, Hye-Jin;Lee, Jung-Eun;Kim, Soo-Jung;Park, Kyungmoon;Lee, Do Yup;Park, Yong-Cheol
    • Journal of Microbiology and Biotechnology
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    • v.25 no.5
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    • pp.704-708
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    • 2015
  • For the analysis of multiple-reaction intermediates for long-chain dicarboxylic acid biotransformation, simple and reproducible methods of extraction and derivatization were developed on the basis of gas chromatography with flame ionization detector (GC-FID) instead of mass spectrometry. In the derivatization step, change of the ratio of pyridine to MSTFA from 1:3 to 9:1 resulted in higher peak intensity (p = 0.021) and reproducibility (0.6%CV) when analyzing 32 g/l ricinoleic acid (RA). Extraction of RA and ω-hydroxyundec-9-enoic acid with water containing 100 mM Tween 80 showed 90.4-99.9% relative extraction efficiency and 2-7%CV compared with those with hydrophobic ethyl acetate. In conclusion, reduction of the pyridine content and change of the extraction solvent to water with Tween 80 provided compatible derivatization and extraction methods to GC-FID-based analysis of longchain carboxylic acids.

Effect of Gyogamdan Administration on the Stress-Induced Immunosuppression in the Mouse (교감단(交感丹)의 투여가 STRESS에 의한 면역반응의 억제에 미치는 영향)

  • Hwang Hyun-Soon;Lyu Young-Su
    • Journal of Oriental Neuropsychiatry
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    • v.8 no.2
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    • pp.13-24
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    • 1997
  • This study was done to know the effects of the water extracts of Gyogamdan(GGD) on the function of macrophages, the most important cells of the innate immune system, and the rosette forming ability of splenocytes in the mouse under stress. The effects of GGD on the immunosuppression induced by noise stress are as follows. 1. Administration of GGD water extracts normalized the bo요 weight which might be decreased by noise stress. 2. Administration of GGD water extracts increased the production of the such reactive oxygen intermediates as superoxide and hydrogen peroxide from macrophsges in vivo & in vitro which were decreased by noise stress. 3. Administration of GGS water extracts did not affect the production of reactive nitrogen intermediates. 4. Administration of GGD water extracts increased the rosette forming ability of splenocytes which was decreased by noise stress. The above effects of GGD might be useful for the treatment of stress-induced infections diseases which could be caused by the suppression of immune responeses which are initiated by the functions of macrophages of the innate immune system.

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In vitro Folding of Recombinant Hepatitis B Virus X-Protein Produced in Escherichia coli: Formation of Folding Intermediates

  • Kim, Sun-Ok;Sohn, Mi-Jin;Jeong, Soon-Seog;Shin, Jeh-Hoon;Lee, Young-Ik
    • BMB Reports
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    • v.32 no.6
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    • pp.521-528
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    • 1999
  • The folding of recombinant hepatitis B virus X-protein (rHBx) solubilized from Escherichia coli inclusion bodies was investigated. By sequential dialysis of urea, rHBx was folded into its native structure, which was demonstrated by the efficacy of its transcriptional activation of the adenovirus major late promoter (MLP), fluorescence spectroscopy, and circular dichroism (CD) analysis. The decrease in CD values at 220 nm and a corresponding blue shift of the intrinsic fluorescence emission confirmed the ability of rHBx to refold in lower concentrations of urea, yielding the active protein. Equilibrium and kinetic studies of the refolding of rHBx were carried out by tryptophan fluorescence measurements. From the biphasic nature of the fluorescence curves, the existence of stable intermediate states in the renaturation process was inferred. Reverse phase-high performance liquid chromatography (RP-HPLC) analysis further demonstrated the existence of these intermediates and their apparent compactness.

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Safety classification for frequently-used herbal medicines inducing toxic metabolites (독성대사체를 생성하는 다빈도사용 한약재의 안전성등급화 - 천궁, 당귀, 감초, 숙지황을 중심으로 -)

  • Park, Yeong-Chul;Lee, Sundong
    • Journal of Society of Preventive Korean Medicine
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    • v.19 no.2
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    • pp.123-133
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    • 2015
  • The new formular for herbal medicine-safety classification in terms of evidence-based medicine was developed and applied to evaluate various herbal medicines in the previous study. This study is aimed to evaluate the frequently-used herbal medicines inducing toxic metabolites or reactive intermediates(RI), such as Ligusticum wallichii Franch, Angelica sinensis, Glycyrrhizae Radix, Rehmanniae Radix, based on 6 safety grades calculated from human equivalent dose(HED)-based MOS(margin of safety). HED-based MOS can be explained as the ratio of theoretical ALD(approximate lethal dose) of human as $LD_1$(lethal dose of 1%)/ clinical maximum dose as $ED_{99}$(Effective dose of 99%). The herbal medicine showing the ratio less than 1 belongs to Class 1, but the herbal medicine showing the ratio more than 500 belongs to Class 6 with the lowest toxicity. As a result, they were evaluated as class 2 for Angelica sinensis and Glycyrrhizae Radix, class 3 for Ligusticum wallichii Franch and Rehmanniae Radix. These resultant grades for 4 herbal medicines were lower than the grade expected under consideration that these herbal medicines are used very frequently in oriental clinics. These low grades would be due to their ingredients which is biotransformed to toxic metabolites.

Effects of Isocitrate Lyase Inhibitors on Spore Germination and Appressorium Development in Magnaporthe grisea

  • Kim Seung-Young;Park Jin-Soo;Oh Ki-Bong
    • Journal of Microbiology and Biotechnology
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    • v.16 no.7
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    • pp.1158-1162
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    • 2006
  • The glyoxylate cycle can conserve carbons and adequately supply tricarboxylic acid (TCA) cycle intermediates for biosynthesis when microorganisms grow on $C_{2}$ carbon sources. It has been reported that isocitrate lyase (ICL1), a key enzyme of the glyoxylate cycle, is highly induced when Magnaporthe grisea, the causal agent of rice blast, infects its host. Therefore, the glyoxylate cycle is considered as a new target for antifungal agents. A 1.6-kb DNA fragment encoding the ICL1 from M. grisea KJ201 was amplified by PCR, cloned into a vector providing His-tag at the N-terminus, expressed in Escherichia coli, and purified using Ni-NTA affinity chromatography. The molecular mass of the purified ICL1 was approximately 60 kDa, as determined by SDS-PAGE. The ICL1 inhibitory effects of TCA cycle intermediates and their analogs were investigated. Among them, 3-nitropropionate was found to be the strongest inhibitor with an $IC_{50}$ value of $11.0{\mu}g/ml$. 3-Nitropropionate inhibited the appressorium development in M. grisea at the ${\mu}M$ level, whereas conidia germination remained unaffected. This compound also inhibited the mycelial growth of the fungus on minimal medium containing acetate as a $C_{2}$ carbon source. These results suggest that ICL1 plays a crucial role in appressorium formation of M. grisea and is a new target for the control of phytopathogenic fungal infection.

Insecticidal Activities of Bilobalide from Ginkgo biloba Leaves and its Derivatives (은행잎 유래 살충성분 bilobalide와 그 분해물의 살충활성)

  • Yang, Eun-Young;Hong, Su-Myeong;Ahn, Young-Joon;Kwon, Oh-Kyung
    • The Korean Journal of Pesticide Science
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    • v.5 no.1
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    • pp.24-29
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    • 2001
  • This study was conducted to investigate insecticidal activities of Ginkgo biloba (L.) leaves-derived bilobalide and its hydrolysis and oxidation products against adults of Nilaparavata lugens Stal. To find out active insecticidal moiety of bilobalide, decomposed intermediates and derivatives of bilobalide were made by hydrolysis, oxidation, and acetylation. The structures of hydrolysis product by base and oxidation product by acid were identified as cyclopentenone analogues and trilactone sesquiterpene from dehydration of bilobalide, respectively. Insecticidal activities of the decomposed intermediates and the derivatives of bilobalide decreased in the order of bilobalide, monoacetate, ginkgolide C, oxidation product, diacetate, and hydrolysis product. Therefore, trilactone structure of bilobalide may be essential for its insecticidal activity.

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Synthesis and Properties of Modified Polyesters Containing Phosphorus and Chlorine for Flame-Retardant Coatings (난연도료용 인과 염소 함유 변성폴리에스터의 합성 및 성질)

  • Park, Hong-Soo;Ahn, Sung-Hwan;Shim, Il-Woo;Jo, Hye-Jin;Hahm, Hyun-Sik;Kim, Yeoung-Chan
    • Journal of the Korean Applied Science and Technology
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    • v.23 no.2
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    • pp.99-109
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    • 2006
  • In order to obtain the maximum flame retardancy as well as the minimum deterioration of physical properties of PU flame-retardant coatings, chlorine and phosphorus functional groups were introduced into the pre-polymer of modified polyesters. In the first step, the tetramethylene bis(orthophosphate) (TBOP) and neohexanediol dichloroacetate (DCA-adduct) intermediates were synthesized. In the second step, 1,4-butanediol and adipic acid monomers were polymerized with the two kinds of intermediates to obtain copolymers. The modified polyesters containing chlorine and phosphorus (ATBA-10C, -20C, and -30C) were synthesized by adjusting that the content of phosphorus compound was fixed as 2wt% and the contents of chlorine compound (dichloroacetic acid) were varied as 10, 20, and 30wt%. Average molecular weight and polydispersity index of the preparation of ATBAs were decreased with increasing DCA content because of the increase in hydroxyl group that retards reaction.

Photodegradation of Gaseous Toluene Using Short-Wavelength UV/TiO2 and Treatment of Decomposition Products by Wet Scrubber (단파장자외선/TiO2 공정에 의한 가스상 톨루엔의 분해 및 습식세정장치에 의한 분해생성물의 제거)

  • Jeong, Ju-Young;Jurng, Jong-Soo
    • Journal of Environmental Science International
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    • v.16 no.4
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    • pp.433-440
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    • 2007
  • The photodegradation and by-products of the gaseous toluene with $TiO_2$ (P25) and short-wavelength UV ($UV_{254+185nm}$) radiation were studied. The toluene was decomposed and mineralized efficiently owed to the synergistic effect of photochemical oxidation in the gas phase and photocatalytic oxidation on the $TiO_2$ surface. The toluene by the $UV_{254+185nm}$ photoirradiated $TiO_2$ were mainly mineralized $CO_2$ and CO, but some water-soluble organic intermediates were also formed under severe reaction conditions. The ozone and secondary organic aerosol were produced as undesirable by-products. It was found that wet scrubber was useful as post-treatment to remove water-soluble organic intermediates. Excess ozone could be easily removed by means of a $MnO_2$ ozone-decomposition catalyst. It was also observed that the $MnO_2$ catalyst could decompose organic compounds by using oxygen reactive species formed in process of ozone decomposition.