• 제목/요약/키워드: Binding Mode

검색결과 203건 처리시간 0.025초

Antifungal Activity of Salvia miltiorrhiza Against Candida albicans Is Associated with the Alteration of Membrane Permeability and (1,3)-β-D-Glucan Synthase Activity

  • Lee, Heung-Shick;Kim, Younhee
    • Journal of Microbiology and Biotechnology
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    • 제26권3호
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    • pp.610-617
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    • 2016
  • Candidiasis has posed a serious health risk to immunocompromised patients owing to the increase in resistant yeasts, and Candida albicans is the prominent pathogen of fungal infections. Therefore, there is a critical need for the discovery and characterization of novel antifungals to treat infections caused by C. albicans. In the present study, we report on the antifungal activity of the ethanol extract from Salvia miltiorrhiza against C. albicans and the possible mode of action against C. albicans. The increase in the membrane permeability was evidenced by changes in diphenylhexatriene binding and release of both 260-nm-absorbing intracellular materials and protein. In addition, inhibition of cell wall synthesis was demonstrated by the enhanced minimal inhibitory concentration in the presence of sorbitol and reduced (1,3)-β-D-glucan synthase activity. The above evidence supports the notion that S. miltiorrhiza has antifungal activity against C. albicans by the synergistic activity of targeting the cell membrane and cell wall. These findings indicate that S. miltiorrhiza displays effective activity against C. albicans in vitro and merits further investigation to treat C. albicans-associated infections.

Crystal Structure and Biochemical Characterization of Xylose Isomerase from Piromyces sp. E2

  • Son, Hyeoncheol Francis;Lee, Sun-Mi;Kim, Kyung-Jin
    • Journal of Microbiology and Biotechnology
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    • 제28권4호
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    • pp.571-578
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    • 2018
  • Biofuel production using lignocellulosic biomass is gaining attention because it can be substituted for fossil fuels without competing with edible resources. However, because Saccharomyces cerevisiae does not have a ${\text\tiny{D}}$-xylose metabolic pathway, oxidoreductase or isomerase pathways must be introduced to utilize ${\text\tiny{D}}$-xylose from lignocellulosic biomass in S. cerevisiae. To elucidate the biochemical properties of xylose isomerase (XI) from Piromyces sp. E2 (PsXI), we determine its crystal structure in complex with substrate mimic glycerol. An amino-acid sequence comparison with other reported XIs and relative activity measurements using five kinds of divalent metal ions confirmed that PsXI belongs to class II XIs. Moreover kinetic analysis of PsXI was also performed using $Mn^{2+}$, the preferred divalent metal ion for PsXI. In addition, the substrate-binding mode of PsXI could be predicted with the substrate mimic glycerol bound to the active site. These studies may provide structural information to enhance ${\text\tiny{D}}$-xylose utilization for biofuel production.

Cadmium removal by Anabaena doliolum Ind1 isolated from a coal mining area in Meghalaya, India: associated structural and physiological alterations

  • Goswami, Smita;Syiem, Mayashree B.;Pakshirajan, Kannan
    • Environmental Engineering Research
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    • 제20권1호
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    • pp.41-50
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    • 2015
  • The cyanobacterium Anabaena doliolum Ind1 isolated from a coal mining site was tested for removal of cadmium at optimum pH 7.0 and temperature $25^{\circ}C$. The organism recorded high percentage of metal removal (92-69%) within seven days of exposure to 0.5-2.0 ppm cadmium. Biosorption onto the cell surface was the primary mode of metal removal. Fourier transform infrared spectroscopy (FTIR) established hydroxyl, amides, carboxyl, sulphate and carbonyl groups to be the major functional groups on the cell surface involved in cadmium binding. Cellular ultrastructure and a range of vital physiological processes (i.e., photosynthetic pigments, respiration, photosynthesis, heterocyst frequency and nitrogenase activity) remained unaffected upon 0.5 ppm treatment; higher concentrations of cadmium exerted visible adverse effects. Amongst the five photosynthetic pigments tested, phycocyanin was the most targeted pigment (inhibition was 15-89%). Both respiration and photosynthetic activities were inhibited by cadmium with more severe effect seen on respiration. 2.0 ppm cadmium exposure also had drastic negative effect on nitrogenase activity (87% decreased).

Targeting Acetate Kinase: Inhibitors as Potential Bacteriostatics

  • Asgari, Saeme;Shariati, Parvin;Ebrahim-Habibi, Azadeh
    • Journal of Microbiology and Biotechnology
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    • 제23권11호
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    • pp.1544-1553
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    • 2013
  • Despite the importance of acetate kinase in the metabolism of bacteria, limited structural studies have been carried out on this enzyme. In this study, a three-dimensional structure of the Escherichia coli acetate kinase was constructed by use of molecular modeling methods. In the next stage, by considering the structure of the catalytic intermediate, trifluoroethanol (TFE) and trifluoroethyl butyrate were proposed as potential inhibitors of the enzyme. The putative binding mode of these compounds was studied with the use of a docking program, which revealed that they can fit well into the enzyme. To study the role of these potential enzyme inhibitors in the metabolic pathway of E. coli, their effects on the growth of this bacterium were studied. The results showed that growth was considerably reduced in the presence of these inhibitors. Changes in the profile of the metabolic products were studied by proton nuclear magnetic resonance spectroscopy. Remarkable changes were observed in the quantity of acetate, but other products were less altered. In this study, inhibition of growth by the two inhibitors as reflected by a change in the metabolism of E. coli suggests the potential use of these compounds (particularly TFE) as bacteriostatic agents.

A Combined Pharmacophore-Based Virtual Screening, Docking Study and Molecular Dynamics (MD) Simulation Approach to Identify Inhibitors with Novel Scaffolds for Myeloid cell leukemia (Mcl-1)

  • Bao, Guang-Kai;Zhou, Lu;Wang, Tai-Jin;He, Lu-Fen;Liu, Tao
    • Bulletin of the Korean Chemical Society
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    • 제35권7호
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    • pp.2097-2108
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    • 2014
  • Chemical feature based quantitative pharmacophore models were generated using the HypoGen module implemented in DS2.5. The best hypothesis, Hypo1, which was characterized by the highest correlation coefficient (0.96), the highest cost difference (61.60) and the lowest RMSD (0.74), consisted of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic and one ring aromatic. The reliability of Hypo1 was validated on the basis of cost analysis, test set, Fischer's randomization method and GH test method. The validated Hypo1 was used as a 3D search query to identify novel inhibitors. The screened molecules were further refined by employing ADMET, docking studies and visual inspection. Three compounds with novel scaffolds were selected as the most promising candidates for the designing of Mcl-1 antagonists. Finally, a 10 ns molecular dynamics simulation was carried out on the complex of receptor and the retrieved ligand to demonstrate that the binding mode was stable during the MD simulation.

채널형 FRP빔으로 보강된 RC보의 전단거동에 관한 실험적 연구 (Experimental Study for Shear Behavior of RC Beam Strengthened with Channel-type FRP Beam)

  • 홍기남
    • 한국안전학회지
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    • 제24권3호
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    • pp.39-46
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    • 2009
  • A recent and promising method for shear strengthening of reinforced concrete(RC) members is the use of near surface mounted(NSM) fiber reinforced polymer(FRP) reinforcement. In the NSM method, the reinforcement is embedded in grooves cut onto the surface of the member to be strengthened and filled with an appropriate binding agent such as epoxy paste or cement grout. This paper illustrates a research program on shear strengthening of RC beams with NSM channel-type FRP beams which is developed in this study. The objective of this study is to clarify the role of channel-type FRP beam embedded to the beam web for shear strengthening of reinforced concrete beams. Included in the study are effectiveness in terms of spacing and angle of channel-type FRP beams, strengthening method, and shear span ratio. the study also aims to understand the additional shear capacity due to glass fiber reinforced polymer beams and carbon reinforced polymer beams. And anther objective is to study the failure modes, shear strengthening effect on ultimate force and load deflection behavior of RC beams embedded with channel-type FRP beams on the shear region of the beams.

Observation of Strong Coupling between Cavity Photon and Exciton in GaN Micro-rod

  • Gong, Su-Hyun;Ko, Suk-Min;Cho, Yong-Hoon
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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    • pp.297.2-297.2
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    • 2014
  • Strong exciton-photon coupling in microcavities have generated an intense research effort since quasiparticles called exciton polaritons are produced and shows interesting phenomena. Most of studies have been done with GaAs based microcavities at cryogenic temperature. Recently, GaN material which has large exciton binding energy and oscillator strength has much attention because strong coupling between photon and exciton could be realized at room temperature. However, fabrication of high quality microcavity using GaN is challengeable due to the large mismatch between the lattice and the thermal expansion coefficient in GaN based distributed Bragg mirror. Here, we observed strong coupling regime of exciton-photon in GaN micro-rods which were grown by metalorganic vapour phase epitaxy (MOCVD) on Si substrate. Owing to the hexagonal cross-section of micro-rod, whispering gallery modes of photon are naturally formed and could be coupled with exciton in GaN. Using angle-resolved micro-photoluminescence measurement, exciton polariton dispersion curves were directly observed from GaN micro-rod. We expect room temperature exciton polariton condensation could be realized in high quality GaN micro-rod.

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Mechanism Studies of Substituted Triazol-1-yl-pyrimidine Derivatives Inhibition on Mycobacterium tuberculosis Acetohydroxyacid Synthase

  • Chien, Pham Ngoc;Jung, In-Pil;Reddy, Katta Venugopal;Yoon, Moon-Young
    • Bulletin of the Korean Chemical Society
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    • 제33권12호
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    • pp.4074-4078
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    • 2012
  • The first step in the common pathway for the biosynthesis of branched chain amino acids is catalyzed by acetohydroxyacid synthase (AHAS). The AHAS is found in plants, fungi and bacteria. With an aim to identify new anti-tuberculosis drugs that inhibit branched chain amino acid biosynthesis, we screened a chemical library against Mycobacterium tuberculosis AHAS. The screening identified four compounds, AVS 2087, AVS 2093, AVS 2236, and AVS 2387 with $IC_{50}$ values of 0.28, 0.21, 3.88, and $0.25{\mu}M$, respectively. Moreover, these four compounds also showed strong inhibition against reconstituted AHAS with $IC_{50}$ values of 0.37, 0.26, 1.0, and $1.18{\mu}M$, respectively. The basic scaffold of the AVS group consists of 1-pyrimidin-2-yl-1H-[1,2,4]-triazole-3-sulfonamide. The most active compound, AVS 2387, showed the lowest total interaction energy -8.75 Kcal/mol and illustrates its binding mode by hydrogen bonding with $H_{\varepsilon}$ of Gln517 with the distance of $2.24{\AA}$.

자동차 제동특성에 미치는 연마제의 영향에 관한 연구 (The Effect of Abrasive particles on Brake Performance)

  • 홍영석;장호
    • 한국윤활학회:학술대회논문집
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    • 한국윤활학회 2000년도 제32회 추계학술대회 정기총회
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    • pp.332-340
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    • 2000
  • Friction properties of automotive brake pads containing different types of abrasivess were investigated. Five different abrasives, including o-quartz, magnesia, magnetite, alumina, zircon, were employed in this investigation and size effects of the abrasives on friction characteristics were also studied using 1, 50, 140$\mu\textrm{m}$ size zircon. Experimental results showed that the hardness and size of these abrasive particles were strongly related to friction behaviors and wear mechanisms. Harder and smaller abrasives showed higher friction coefficient and more wear. The surfaces of friction materials with different sizes of abrasives showed that two different modes of abrasion (two-body and three-body abrasion) appeared during sliding. Considering the above results, abrasive materials were thought to destroy transfer film and the extent of the destruction depends on the types and sizes of abrasive particles. A mechanism of the wear mode transition (two-body to three body abrasive motion) was suggested considering the binding energy and friction energy in terms of abrasive particle size.

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Molecular interaction between a reduced riboflavin derivative and salicylic acid derivatives

  • Yu, Byung-Sul;Sohn, Dong-Hwan;Sohn, Dong-Hwan
    • Archives of Pharmacal Research
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    • 제8권3호
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    • pp.99-107
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    • 1985
  • The interaction of reduced riboflavin 2', 3', 4', 5'-tetrabutyrate with salicylic acid, aspirin, and salicylamide has been spectroscopically investigated to determine the binding mechanism. Hydrogen-1 and carbon-13 unclear magnetic resonance, infrared, and absoption spectra were measured in chloform-d and chloroform. The association of the reduced riboflavin with salicylic acid derivatives is different from that osidizd one. Salicylic acid and the reduced riboflavin form a cyclic hydrogen bounded complex through the imino (3-N, 5-N) protons and the carbonyl (2-C, 4-C) oxygens of the isolloxazine ring of the latter, and the carboxylic hydroxyl proton and carbonyl oxygen of the former. Aspirin and the reduced riboflavin form a complex by the same mode as salicylic acid. Salicylamide forms a cyclic hydrogen bonded complex with the reduced riboflavin through the imino (3-N, 5-N) protons and the carbonyl (2-C, 4-C) oxygens of the isoalloxazine ring, and the amino proton and the carbonyl oxygen of salic aylmide. It appears that both the oxidized and reduced form of riboflavin are associated with salicylic acid derivatives.

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