• Title/Summary/Keyword: molecular design

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Two Flavonoid-Based Compounds from Murraya paniculata as Novel Human Carbonic Anhydrase Isozyme II Inhibitors Detected by a Resazurin Yeast-Based Assay

  • Sangkaew, Anyaporn;Samritsakulchai, Nawara;Sanachai, Kamonpan;Rungrotmongkol, Thanyada;Chavasiri, Warinthorn;Yompakdee, Chulee
    • Journal of Microbiology and Biotechnology
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    • v.30 no.4
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    • pp.552-560
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    • 2020
  • Human carbonic anhydrase (CA) isozyme II has been used as protein target for disorder treatment including glaucoma. Current clinically used sulfonamide-based CA inhibitors can induce side effects, and so alternatives are required. This study aimed to investigate a natural CA inhibitor from Murraya paniculata. The previously developed yeast-based assay was used to screen 14 compounds isolated from M. paniculata and identified by NMR analysis for anti-human CA isozyme II (hCAII) activity. Cytotoxicity of the compounds was also tested using the same yeast-based assay but in a different cultivation condition. Two flavonoid candidate compounds, 5, 6, 7, 8, 3', 4', 5'-heptamethoxyflavone (4) and 3, 5, 7, 8, 3', 4', 5'-heptamethoxyflavone (9), showed potent inhibitory activity against hCAII with a minimal effective concentration of 10.8 and 21.5 μM, respectively, while they both exhibited no cytotoxic effect, even at the highest concentration tested (170 μM). The results from an in vitro esterase assay of the two candidates confirmed their hCAII inhibitory activity with IC50 values of 24.0 and 34.3 μM, respectively. To investigate the potential inhibition mechanism of compound 4, in silico molecular docking was performed using the FlexX and SwissDock software. This revealed that compound 4 coordinated with the Zn2+ ion in the hCAII active site through its methoxy oxygen at a distance of 1.60 Å (FlexX) or 2.29 Å (SwissDock). The interaction energy of compound 4 with hCAII was -13.36 kcal/mol. Thus, compound 4 is a potent novel flavonoid-based hCAII inhibitor and may be useful for further anti-CAII design and development.

Design and Implementation of Integrated System for Microarray Data (마이크로어레이 실험 및 분석 데이터 처리를 위한 통합 관리 시스템의 설계와 구현)

  • 이미경;최정현;조환규
    • Microbiology and Biotechnology Letters
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    • v.31 no.2
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    • pp.182-190
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    • 2003
  • As DNA microarrays are widely used recently, the amount of microarray data is exponentially increasing. Until now, however, no domestic system is available for the efficient management of such data. Because the number of experimental data in a specific laboratory is limited, it is necessary to avoid redundant experiments and to accumulate the results using a shared data management system for microarrays. In this paper, a system named WEMA (WEb management of Micro Arrays) was designed and implemented to manage and process the microarray data. WEMA system was designed to include the basic feature of MIAME (Minimal Information About a Microarray Experiment), and general data units were also defined in the system in order to systematically manage the data. The WEMA system has three main features: efficient management of microarray data, integration of input/ouput data, and metafile processing. The system was tested with actual microarray data produced by a molecular biology laboratory, and we found that the biologists could systematically manage and easily analyze the microarray data. As a consequence, the researchers could reduce the cost of data exchange and communication.

Design of Short Indolicidin Analogs with Enhanced Prokaryotic Selectivity (증가된 원핵세포선택성을 가진 짧은 인돌리시딘 유사체의 설계)

  • Shin, Song Yub
    • Microbiology and Biotechnology Letters
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    • v.40 no.4
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    • pp.409-413
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    • 2012
  • Indolicidin (ID) is a 13-residue Trp-rich antimicrobial peptide (AMP) isolated from bovine neutrophils. In addition to having a high antimicrobial potency, it is also toxic to mammalian cells. To develop novel ID-derived AMPs with shorter lengths and enhanced prokaryotic selectivities (meaning potent antimicrobial activity against bacterial cells without toxicity against mammalian cells) over the parental ID, several ID analogs were designed and synthesized. Finally, 10-residue ID analogs (SI, SI-PA, SI-WF and SI-WL) with much higher prokaryotic selectivity than the parental ID were developed. Our results suggest that the hydrophobic and aromatic amino acids at the central position of the analog SI with the highest prokaryotic selectivity are important for potent antimicrobial activity, but two Pro residues do not affect antimicrobial activity. The order of prokaryotic selectivity for ID and its designed analogs was SI > SI-PA > SI-WF > SI-WL > ID > SI-WA. Taken together, our designed short ID analogs could be developed as therapeutic agents for treating bacterial infections.

Phytoremediation of Organophosphorus and Organochlorine Pesticides by Acorus gramineus

  • Chuluun, Buyan;Iamchaturapatr, Janjit;Rhee, Jae-Seong
    • Environmental Engineering Research
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    • v.14 no.4
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    • pp.226-236
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    • 2009
  • The performance of phytoremediation has proven effective in the removal of nutrients and metals from aqueous systems. However, little information is available regarding the behavior of pesticides and their removal pathways in aquatic environments involving plant-uptake. A detailed understanding of the kinetics of pesticide removal by plants and information on compound/plant partition coefficients can lead to an effective design of the phytoremediation process for anthropogenic pesticide reduction. It was determined that the reduction rates of four organophosphorus (OP) and two organochlorine (OC) pesticides (diazinon, fenitrothion, malathion, parathion, dieldrin, hexachlorobenzene [HCB]) could be simulated by first-order reaction kinetics. The magnitude of k was dependent on the pesticide species and found within the range of 0.409 - 0.580 $d^{-1}$. Analytical results obtained by mass balances suggested that differential chemical stability, including diversity of molecular structure, half-lives, and water solubility, would greatly influence the removal mechanisms and pathways of OPs and OCs in a phytoreactor (PR). In the case of OP pesticides, plant accumulation was an important pathway for the removal of fenitrothion and parathion from water, while pesticide sorption in suspended matter (SM) was an important pathway for removal of dieldrin and HCB. The magnitude of the pesticide migration factor (${\Large M}_p^{pesticide}$) is a good indication of determining the tendency of pesticide movement from below- to above-ground biomass. The uncertainties related to the different phenomena involved in the laboratory phyto-experiment are also discussed.

Synthesis and Design of Electroactive Polymers for Improving Efficiency and Thermal Stability in Organic Photovoltaics

  • Kim, Beom-Jun
    • Proceedings of the Materials Research Society of Korea Conference
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    • 2011.05a
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    • pp.11.2-11.2
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    • 2011
  • Polymer based organic photovoltaics have attracted a great deal of attention due to the potential cost-effectiveness of light-weight and flexible solar cells. However, most BHJ polymer solar cells are not thermally stable as subsequent exposure to heat drives further development of the morphology towards a state of macrophase separation in the micrometer scale. Here we would like to show three different approaches for developing new electroactive polymers to improve the thermal stability of the BHJ solar cells, which is a critical problem for the commercialization of these solar cells. For one of the examples, we report a new series of functionalized polythiophene (PT-x) copolymers for use in solution processed organic photovoltaics (OPVs). PT-x copolymers were synthesized from two different monomers, where the ratio of the monomers was carefully controlled to achieve a UV photo-crosslinkable layer while leaving the ${\pi}-{\pi}$ stacking feature of conjugated polymers unchanged. The crosslinking stabilizes PT-x/PCBM blend morphology preventing the macro phase separation between two components, which lead to OPVs with remarkably enhanced thermal stability. The drastic improvement in thermal stabilities is further characterized by microscopy as well as grazing incidence X-ray scattering (GIXS). In the second part of talk, we will discuss the use of block copolymers as active materials for WOLEDs in which phosphorescent emitter isolation can be achieved. We have exploited the use of triarylamine (TPA) oxadiazole (OXA) diblock copolymers (TPA-b-OXA), which have been used as host materials due to their high triplet energy and charge-transport properties enabling a balance of holes and electrons. Organization of phosphorescent domains in TPA-b-OXA block copolymers is demonstrated to yield dual emission for white electroluminescence. Our approach minimizes energy transfer between two colored species by site isolation through morphology control, allowing higher loading concentration of red emitters with improved device performance. Furthermore, by varying the molecular weight of TPA-b-OXA and the ratio of blue to red emitters, we have investigated the effect of domain spacing on the electroluminescence spectrum and device performance.

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Characteristics of Nifedipine Loaded PLGA Wafer (니페디핀을 함유한 생분해성 PLGA 웨이퍼의 제조와 특성분석)

  • 서선아;최학수;이동헌;강길선;이해방
    • Polymer(Korea)
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    • v.25 no.6
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    • pp.884-892
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    • 2001
  • Biodegradable wafers were prepared with poly (L-lactide-co-glycolide) (50 : 50 mole ratio of lactide to glycolide, molecular weight:5000 g/mole) by direct compression method for the sustained release of nifedipine to investigate the possibility of the treatment of hypertension. PLGA wafers were prepared by altering initial drug/polymer loading ratio, wafer thickness, and hydroxypropyl methylcellulose (HPMC) content. These wafers showed new zero-order release patterns for 11 days, and various biphasic release patterns could be obtained by altering the composition of wafers such as addition of matrix binder as HPMC to the PLGA wafer to reduce release rate of initial phase. The onset of polymer mass loss only occured after 4 days and about 40% of mass loss was observed after 11 days nifedipine release. This system had advantages in terms of simplicity in design and obviousness of drug release rate and may be useful as an implantable dosage form.

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Research on Effective Use of A Serious Bio-Game (기능성 Bio-Game의 활용 방안에 관한 연구)

  • Park, Sung-Jun;Lee, Jun;Kim, Jee-In
    • Journal of Korea Game Society
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    • v.9 no.1
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    • pp.93-103
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    • 2009
  • A Serious Game helps the learners to recognize the problems effectively, grasp and classify important information needed to solve the problems and convey the contents of what they have learned. Owing not only to this game-like fun but also to the educational effect, The Serious Game can be usefully applied to education and training in the areas of scientific technology and industrial technology. This study proposes the Serious Game that users can apply to biotechnology by using intuitive multi-modal interfaces. In this study, a stereoscopic monitor is used to make three dimensional molecular structures, and multi-modal interface is used to efficiently control. Based on a such system, this study easily solved the docking simulation function, which is one of the important experiments, by applying these game factors. For this, we suggested the level-up concept as a game factor that depends on numbers of objects and users. The proposed system was evaluated in performance comparison in result time of a new drug design process on AIDS virus with previous approach.

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Characteristics of Percutaneous Absorption for Three Kinds of Phthalate (Phthalate 3종에 대한 경피투과 특성 연구)

  • Jung, Duck-Chae;Yoon, Cheol-Hun;Um, Mi-Sun;Hwang, Hyun-Suk;Baek, Jung-Hun;Choi, Jin-Ho
    • Journal of Environmental Health Sciences
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    • v.39 no.4
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    • pp.360-368
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    • 2013
  • Objectives: Phthalates are used in a large variety of products including as coatings of pharmaceutical tablets, film formers, stabilizers, dispersants, emulsifying agents, and suspending agents. They have been the subject of great public concern in recent years. The extensive uses of this material have attracted attention and issues regarding its safety have been raised. Methods: In this study, three types of phthalate skin permeation were studied using matrixes such as ointments, creams and lotions in vitro. The absorption of phthalate diesters [Dimethyl phthalate (DMP), Di-n-propyl phthalate (DPP) and Di-n-pentyl phthalate (DNPP)] using film former has been measured in vitro through rat skin. Epidermal membranes were set up in Franz diffusion cells and their permeability to PBS measured in order to establish the integrity of the skin before the phthalates were applied to the epidermal surface. Results: Absorption rates for each phthalate ester were determined and permeability assessment made to quantify any irreversible alterations in barrier function due to contact with the esters. Types of phthalate in vitro experimental results quickly appeared in the following order DMP > DPP ${\geq}$ DNPP. Conclusions: In the experimental results, lotion> cream> ointment, and the permeation rate of lotion with a great amount of moisture was the fastest. Skin permeation rate is generally influenced by the chemical characteristics of a given chemical, such as molecular weight and lipophilicity. As the esters became more lipophilic and less hydrophilic, the rate of absorption decreased.

Experimental Study in Order to Get the Spherical Particles of Silica Glass by Autogenous Grinding with a Stirred Mill

  • Kotake, Naoya;Toida, Naoyuki;Sato, Yosuke;Kanda, Yoshiteru;Tsubaki, Junichiro;Ishikawa, Tsuyoshi;Nagaoka, Osamu
    • Proceedings of the IEEK Conference
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    • 2001.10a
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    • pp.84-87
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    • 2001
  • A demand for the aggregates is increasing in the field of civil and architectural industry and so on. In these industries, the particle size and shape of aggregates are important factors and especially spherical or rounded particles are desired. In Japan, waste glass is used as one of the aggregate materials for the pavement or the construction. In this study based on the frictional action of material on each other, an autogenous grinding of silica glass with a stirred mill were carried out in order to eliminate flakelike or squarish particles and get spherical or rounded ones for aggregate materials. The autogenous grinding experiments were conducted by applying loads to the particle layer of silica glass. The particle shape was evaluated by the shape index, N/T and the degree of circularity, Ψ$_{ci}$ . The unfractured particles (20~13mm) were evaluated by N/T and Ψ$_{ci}$ , and the products (finer than 10${\mu}{\textrm}{m}$) by Ψ$_{ci}$ . As a result, N/T of the unfractured particles decreased with an increase of grinding time. Ψ$_{ci}$ of the unfractured particles and the products increased with an increase of grinding time (; progress of grinding), and became almost constant in the long time grinding. These tendencies were not changed by the applied load on the particle layer, but the limit value of Ψ$_{ci}$ at the products were varied with the applied load.plied load.

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Rapid Detection and Identification of Cucumber Mosaic Virus by Reverse Transcription and Polymerase Chain Reaction (RT-PCR) and Restriction Analysis (역전사 중합효소련쇄반응(RT-PCR)과 제한효소 분석을 이용한 오이 모자이크 바이러스의 신속한 검정과 동정)

  • Park, Won Mok
    • Journal of Plant Biology
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    • v.38 no.3
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    • pp.267-274
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    • 1995
  • Based upon the nucleotide sequence of As strain of cucumber mosaic virus (CMV-As0 RNA4, coat protein (CP) gene was selected for the design of oligonucleotide primers of polymerase chain reaction (PCR) for detection and identification of the virus. Reverse transcription and polymerase chain reaction (RT-PCR) was performed with a set of 18-mer CMV CP-specific primers to amplify a 671 bp fragment from crude nucleic acid extracts of virus-infected leaf tissues as well as purified viral RNAs. The minimum concentrations of template viral RNA and crude nucleic acids from infected tobacco tissue required to detect the virus were 1.0 fg and 1:65,536 (w/v), respectively. No PCR product was obtained when potato virus Y-VN RNA or extracts of healthy plants were used as templates in RT-PCR using the same primers. The RT-PCR detected CMV-Y strain as well as CMV-As strain. Restriction analysis of the two individual PCR amplified DNA fragments from CMV-As and CMV-Y strains showed distinct polymorphic patterns. PCR product from CMV-As has a single recognition site for EcoRI and EcoRV, respectively, and the product from CMV-Y has no site for EcoRI or EcoRV but only one site for HindIII. The RT-PCR was able to detect the virus in the tissues of infected pepper, tomato and Chinese cabbage plants.

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