• Title/Summary/Keyword: Active chemical

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Investigation of the Protonated State of HIV-1 Protease Active Site

  • Nam, Ky-Youb;Chang, Byung-Ha;Han, Cheol-Kyu;Ahn, Soon-Kil;No, Kyoung-Tai
    • Bulletin of the Korean Chemical Society
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    • v.24 no.6
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    • pp.817-823
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    • 2003
  • We have performed ab initio calculation on the active site of HIV-1 protease. The FEP method was used to determine the binding free energy of four different of protonated states of HIV-1 protease with inhibitor. The structure of the active site and hole structure was taken from the X-ray crystallographic coordinates of the C₂ symmetric inhibitor A74704 protease bound. The active site was modeled with the fragment molecules of binding pocket, acetic acid/ acetate anion (Asp25, Asp125), formamide (amide bond of Thr26/Gly27, Thr126/ Gly127), and methanol as inhibitor fragment. All possibly protonated states of the active site were considered, which were diprotonated state (0, 0), monoprotonated (-1, 0),(0, -1) and diunprotonated state (-1, -1). Once the binding energy Debind, of each model was calculated, more probabilistic protonated states can be proposed from binding energy. From ab-initio results, the FEP simulations were performed for the three following mutations: Ⅰ) Asp25 … Asp125 → AspH25 … Asp125, ⅱ) Asp25 … Asp125 → Asp25 … AspH125, ⅲ) AspH25 … Asp125 → AspH25 … AspH125. The free energy difference between the four states gives the information of the more realistic protonated state of active site aspartic acid. These results provide a theoretical prediction of the protonation state of the catalytic aspartic residues for A74707 complex, and may be useful for the evaluation of potential therapeutic targets.

Decrease of PEMFC Performance by Toluene in Air (공기 중 톨루엔에 의한 고분자전해질연료전지의 성능감소)

  • Lee, Ho;Song, Jin-Hoon;Kim, Ki-Joong;Kim, Sae-Hoon;Ahn, Byung-Ki;Lim, Tae-Won;Park, Kwon-Pil
    • Korean Chemical Engineering Research
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    • v.49 no.1
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    • pp.15-20
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    • 2011
  • The contamination effect of toluene in the airstream on PEM fuel cell performance was studied with various toluene concentration under different operation conditions. And the recovery of the cell performance by applying clean air and the removal of toluene in the air by adsorption of active carbon were investigated. The toluene concentration range used in the experiments was from 0.1 ppm to 5.0 ppm. The performance degradation and recovery were measured by constant-current discharging and electrochemical impedance spectroscopy(EIS). Toluene adsorption capacity of KOH impregnated active carbon was obtained from the adsorption isotherm curve. The severity of the contamination increased with increasing toluene concentration, current density and air stoichiometry, but decrease with increasing relative humidity. The cell performance was recovered by toluene oxidation with oxygen and water in humidified neat air. EIS showed that the increase of charge transfer resistance due to toluene adsorption on Pt surface mainly reduced the performance of PEMFC. Toluene adsorption capacity of active carbon decreased as KOH weight increased in KOH impregnated active carbon.

Establishing Effective Screening Methodology for Novel Herbicide Substances from Metagenome (신규 제초활성 물질 발굴을 위한 메타게놈 스크리닝 방법 연구)

  • Lee, Boyoung;Choi, Ji Eun;Kim, Young Sook;Song, Jae Kwang;Ko, Young Kwan;Choi, Jung Sup
    • Weed & Turfgrass Science
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    • v.4 no.2
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    • pp.118-123
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    • 2015
  • Metagenomics is a powerful tool to isolate novel biocatalyst and biomolecules directly from the environmental DNA libraries. Since the metagenomics approach bypasses cultivation of microorganisms, un-cultured microorganisms that are majority of exists can be the richest reservoir for natural products discovery. To discover novel herbicidal substances from soil metagenome, we established three easy, simple and effective high throughput screening methods such as cucumber cotyledon leaf disc assay, microalgae assay and seed germination assay. Employing the methods, we isolated two active single clones (9-G1 and 9-G12) expressing herbicidal activity which whitened leaf discs, inhibited growth of microalgae and inhibited root growth of germinated Arabidopsis seeds. Spraying butanol fraction of the isolated active clones' culture broth led to growth retardation or desiccation of Digitalia sanguinalis (L) Scop. in vivo. These results represent that the screening methods established in this study are useful to screen herbicidal substances from metagenome libraries. Further identifying molecular structure of the herbicidal active substances and analyzing gene clusters encoding synthesis systems for the active substances are in progress.

Joining of Ceramic and Metal using Active Metal Brazing (활성금속 브레이징을 사용한 세라믹과 금속의 접합)

  • Kee, Se-Ho;Xu, Zengfeng;Jung, Jae-Pil;Kim, Won-Joong
    • Journal of the Microelectronics and Packaging Society
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    • v.18 no.3
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    • pp.1-7
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    • 2011
  • Active brazing of ceramic to metal is reviewed in this paper. As one of the key aspect in joint techniques, active brazing has been developed to simplify the manufacturing procedure of brazed joints between ceramic and metal. The active filler metal includes Ag-Cu-Ti series, Cu-Ti series, Co-Ti series and so on. The active filler metal which supplies the chemical bonds between ceramic and metal, enhances the wetting of filler metal on ceramic surface and eliminates the need for metallization treatments. The residual stress caused by difference of coefficient of thermal expansion between ceramic and metal, holds a direct influence on the bonding strength and even results in a fracture. Good joints of ceramic to metal promote the miniaturization and simplicity of electronic components with multifunction.

Polymer-directed Crystallization of Sibutramine using Cellulose Derivatives

  • Bae, Ha-Rim;Lee, Hye-Seung;Lee, Min-Kyung;Lee, Jong-Hwi
    • Journal of Pharmaceutical Investigation
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    • v.41 no.1
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    • pp.45-50
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    • 2011
  • Nonclassical pathway of crystallization has been utilized to modify the properties and morphologies of inorganic and organic/inorganic materials. In here, the polymer-directed crystallization method has been applied to the pharmaceutical active ingredient to assess the applicability for as a particle engineering tool. The polymer-directed crystallization was successful to modifying the crystal size, habit and morphology, but it was not effective to discover the novel polymorphs of Sibutramine (SB). SB was selected as a model drug and polyacrylic acid (PAA), polyethylene imine (PEI) and chitosan (CHI) were added as a crystallization pathway modifier. SB was crystallized via drowning crystallization using methanol or ethanol as a solvent and water as a non-solvent. The significant interactions between polymer and the drug were confirmed by measuring the solubility of the drug in presence of polymer during the crystallization. The crystal forms of SB are characterized by X-ray diffraction (XRD), scanning electron microscope (SEM) and optical microscope (OM). The polymer-directed crystallization seems to be able to modify the crystal properties of pharmaceutical active ingredient, which is critical in determining the bioavailability, processability, and stability.

Anti-oxidative and Antibacterial Constituents from Sedum hybridum

  • Gendaram, Odontuya;Choi, Yoen-Hee;Kim, Young-Sup;Ryu, Shi-Yong
    • Natural Product Sciences
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    • v.17 no.4
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    • pp.279-284
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    • 2011
  • Phytochemical studies on the whole extract of Sedum hybridum L., a Mongolian medicinal plant, has been undertaken to isolate active principles responsible for its anti-oxidative and antibacterial activities. Eighteen known compounds, i.e. (1) quercetin, (2) kaempferol, (3) herbacetin-8-O-${\beta}$-D-xylopyranoside, (4) myricetin, (5) gossypetin-8-O-${\beta}$-D-xylopyranoside, (6) gallic acid, (7) 2,4,6-tri-O-galloyl-D-glucopyranose, (8) 6-O-galloylarbutin, (9) myricetin-3-O-${\alpha}$-L-arabinofuranoside, (10) quercetin-3-O-${\alpha}$-L-arabinofuranoside, (11) caffeic acid, (12) ethylgallate, (13) (-) epigallocatechin-3-O-gallate, (14) palmitic acid, (15) stearic acid, (16) stearic acid ethyl ether, (17) ${\beta}$-sitosterol and (18) ${\beta}$-sitosteryl-O-${\beta}$-D-glucopyranose have been isolated and their molecular structures identified by spectroscopic analysis. Thirteen substances including seven flavonol components (1, 2, 3, 4, 5, 9 and 10), five gallic acid derivatives (6, 7, 8, 12 and 13) and caffeic acid (11) exhibited significant, dose-dependent, DPPH radical scavenging activity. Galloyl esters 12 and 13 were revealed to be main active principles for the antibacterial property of the extract of Sedum hybridum L.