• Title/Summary/Keyword: small molecule analysis

Search Result 57, Processing Time 0.024 seconds

Property analysis of multi layer Organic Light Emitting Diodes using equivalent circuit models (등가 회로 모델을 이용한 다층 유기발광 소자의 특성 분석)

  • Park, Hyung-Jun;Kim, Hyun-Min;Yi, Jun-Sin;Nam, Eun-Kyoung;Jung, Dong-Geun
    • Proceedings of the KIEE Conference
    • /
    • 2006.10a
    • /
    • pp.119-120
    • /
    • 2006
  • The impedance spectroscopy is one of the effective ways to understand the electrical properties of organic light emitting diodes. The frequency-dependant properties of small molecule based OLEDs have been studied. The equivalent circuit of single-layer device is composed of contact resistance ($R_c$), bulk resistance ($R_p$) and bulk capacitance ($C_p$). The equivalent circuit of double layer device is composed of two parallel circuits connected in series, each of which is a parallel resistor and a capacitor. We have fabricated a double layer device indium-rio-oxide (ITO, anode), N,NV -diphenyl- N,NV -bis(3-methylphenyI)-1,1V -diphenyl-4,4V-diamine (TPD, hole-transporting layer), tris-(8-hydroxyquinoline) aluminum (Alq3, emitting layer), and aluminum (AI, cathode) and two single layer devices ([TO/ Alq3/ AI, ITO/TPD/AI).

  • PDF

Hologram Quantitative Structure-Activity Relationships Study of N-Phenyl-N'-{4-(4-quinolyloxy)phenyl} Urea Derivatives as VEGFR-2 Tyrosine Kinase Inhibitors

  • Keretsu, Seketoulie;Balasubramanian, Pavithra K.;Bhujbal, Swapnil P.;Cho, Seung Joo
    • Journal of Integrative Natural Science
    • /
    • v.10 no.3
    • /
    • pp.141-147
    • /
    • 2017
  • Vascular endothelial growth factor (VEGF) is an important signaling protein involved in angiogenesis, which is the formation of new blood vessels from pre-existing vessels. Consequently, blocking of the vascular endothelial growth factor receptor (VEGFR-2) by small molecule inhibitors leads to the inhibition of cancer induced angiogenesis. In this study, we performed a two dimensional quantitative structure activity relationship (2D-QSAR) study of 38 N-Phenyl-N'-{4-(4-quinolyloxy) phenyl} urea derivatives as VEGFR-2 inhibitors based on hologram quantitative structure-activity (HQSAR). The model developed showed reasonable $q^2=0.521$ and $r^2=0.932$ values indicating good predictive ability and reliability. The atomic contribution map analysis of most active compound (compound 7) indicates that hydrogen and oxygen atoms in the side chain of ring A and oxygen atom in side chain of ring C contributes positively to the activity of the compounds. The HQSAR model developed and the atomic contribution map can serve as a guideline in designing new compounds for VEGFR-2 inhibition.

Molecular Docking and Kinetic Studies of the A226N Mutant of Deinococcus geothermalis Amylosucrase with Enhanced Transglucosylation Activity

  • Hong, Seungpyo;Siziya, Inonge Noni;Seo, Myung-Ji;Park, Cheon-Seok;Seo, Dong-Ho
    • Journal of Microbiology and Biotechnology
    • /
    • v.30 no.9
    • /
    • pp.1436-1442
    • /
    • 2020
  • Amylosucrase (ASase, E.C. 2.4.1.4) is capable of efficient glucose transfer from sucrose, acting as the sole donor molecule, to various functional acceptor compounds, such as polyphenols and flavonoids. An ASase variant from Deinococcus geothermalis, in which the 226th alanine is replaced with asparagine (DgAS-A226N), shows increased polymerization activity due to changes in the flexibility of the loop near the active site. In this study, we further investigated how the mutation modulates the enzymatic activity of DgAS using molecular dynamics and docking simulations to evaluate interactions between the enzyme and phenolic compounds. The computational analysis revealed that the A226N mutation could induce and stabilize structural changes near the substrate-binding site to increase glucose transfer efficiency to phenolic compounds. Kinetic parameters of DgAS-A226N and WT DgAS were determined with sucrose and 4-methylumbelliferone (MU) as donor and acceptor molecules, respectively. The kcat/Km value of DgAS-A226N with MU (6.352 mM-1min-1) was significantly higher than that of DgAS (5.296 mM-1min-1). The enzymatic activity was tested with a small phenolic compound, hydroquinone, and there was a 1.4-fold increase in α-arbutin production. From the results of the study, it was concluded that DgAS-A226N has improved acceptor specificity toward small phenolic compounds by way of stabilizing the active conformation of these compounds.

Electrochemical Properties of Individual Carbon Nanotube Fabricated by Reactive Ion Etching (반응성 이온 식각법에 의해 제작된 탄소나노튜브 전극의 전기화학적 특성)

  • Hwang, Sook-Hyun;Choi, Hyon-Kwang;Kim, Sang-Hyo;Han, Young-Moon;Jeon, Min-Hyon
    • Korean Journal of Materials Research
    • /
    • v.21 no.2
    • /
    • pp.89-94
    • /
    • 2011
  • In this work, fabrication and electrochemical analysis of an individual multi-walled carbon nanotube (MWNT) electrode are carried out to confirm the applicability of electrochemical sensing. The reactive ion etching (RIE) process is performed to obtain sensitive MWNT electrodes. In order to characterize the electrochemical properties, an individual MWNT is cut by RIE under oxygen atmosphere into two segments with a small gap: one segment is applied to the working electrode and the other is used as a counter electrode. Electrical contacts are provided by nanolithography to the two MWNT electrodes. Dopamine is specially selected as an analytical molecule for electrochemical detection using the MWNT electrode. Using a quasi-Ag/AgCl reference electrode, which was fabricated by us, the nanoelectrodes are subjected to cyclic voltammetry inside a $2{\mu}L$ droplet of dopamine solution. In the experiment, RIE power is found to be a more effective parameter to cut an individual MWNT and to generate "broken" open state, which shows good electrochemical performance, at the end of the MWNT segments. It is found that the pico-molar level concentration of analytical molecules can be determined by an MWNT electrode. We believe that the MWNT electrode fabricated and treated by RIE has the potential for use in high-sensitivity electrochemical measurement and that the proposed scheme can contribute to device miniaturization.

Protein target identification of ginsenosides in skeletal muscle tissues: discovery of natural small-molecule activators of muscle-type creatine kinase

  • Chen, Feiyan;Zhu, Kexuan;Chen, Lin;Ouyang, Liufeng;Chen, Cuihua;Gu, Ling;Jiang, Yucui;Wang, Zhongli;Lin, Zixuan;Zhang, Qiang;Shao, Xiao;Dai, Jianguo;Zhao, Yunan
    • Journal of Ginseng Research
    • /
    • v.44 no.3
    • /
    • pp.461-474
    • /
    • 2020
  • Background: Ginseng effectively reduces fatigue in both animal models and clinical trials. However, the mechanism of action is not completely understood, and its molecular targets remain largely unknown. Methods: By screening for proteins that interact with the primary components of ginseng (ginsenosides) in an affinity chromatography assay, we have identified muscle-type creatine kinase (CK-MM) as a potential target in skeletal muscle tissues. Results: Biolayer interferometry analysis showed that ginsenoside metabolites, instead of parent ginsenosides, had direct interaction with recombinant human CK-MM. Subsequently, 20(S)-protopanaxadiol (PPD), which is a ginsenoside metabolite and displayed the strongest interaction with CK-MM in the study, was selected as a representative to confirm direct binding and its biological importance. Biolayer interferometry kinetics analysis and isothermal titration calorimetry assay demonstrated that PPD specifically bound to human CK-MM. Moreover, the mutation of key amino acids predicted by molecular docking decreased the affinity between PPD and CK-MM. The direct binding activated CK-MM activity in vitro and in vivo, which increased the levels of tissue phosphocreatine and strengthened the function of the creatine kinase/phosphocreatine system in skeletal muscle, thus buffering cellular ATP, delaying exercise-induced lactate accumulation, and improving exercise performance in mice. Conclusion: Our results suggest a cellular target and an initiating molecular event by which ginseng reduces fatigue. All these findings indicate PPD as a small molecular activator of CK-MM, which can help in further developing better CK-MM activators based on the dammarane-type triterpenoid structure.

The Expression Patterns of Connexin Isoforms in the Rat Caput Epididymis During Postnatal Development

  • Han, Su-Yong;Lee, Ki-Ho
    • Journal of Animal Science and Technology
    • /
    • v.55 no.4
    • /
    • pp.249-255
    • /
    • 2013
  • Intercellular interactions are important for the proper development and regulation of tissue function. This is especially necessary in the epididymis, a part of male reproductive tract where sperm become mature and acquire their fertilizing capacity. The caput region of the epididymis consists of several types of cells, including principal, basal, and apical cells. Direct intercellular communication is thus required to precisely regulate the functions of the caput epididymis. In this regard, connexin (Cx) is a molecule that forms channels, which allow the direct exchange of small molecules between cells, enabling intercellular communication. In this study, the expression of Cx isoforms in the caput epididymis at different postnatal ages was determined by using quantitative real-time polymerase chain reaction analysis. Nine of 13 Cx isoforms were detected. The transcript levels of Cx30.3, 31, 31.1, 32, and 40 were highest at 45 days of age, while the expression of Cx43 and 45 gradually decreased with age. A substantial fluctuation of Cx26 expression was detected, with significant decreases before and during puberty, followed by a transient increase at adult-hood and rapid decreases at an old age. A significant increase in Cx37 transcript was observed at 25 days of age, followed by gradual decreases at adult and old ages. These results indicate the significant differential expression of various Cx isoforms in the caput epididymis during postnatal development. It further suggests that the functional regulation and developmental maturation of the caput epididymis are highly related to the postnatal age-related differential expression of Cx isoforms.

Growth Rate and Antimicrobial Activity of Lactobacillus plantarum Reacting with Bacterial Culture Supernatant (세균 배양액과 반응한 Lactobacillus plantarum의 생장속도 및 항균 활성에 대한 연구)

  • Ha, Eun-Mi
    • Microbiology and Biotechnology Letters
    • /
    • v.43 no.3
    • /
    • pp.187-194
    • /
    • 2015
  • In this study, L. plantarum, when reacting with the culture media of potential pathogenic bacteria, exhibited an increase in growth rate and antimicrobial activity. In order to examine the characteristics and the nature of the reaction with the bacteria, this study carried out experiments involving culturing the test bacteria in M9 minimal media. Subsequently, the supernatant was incrassated by the decompression-drying method. Through colony forming unit assay, it was confirmed that L. plantarum had the function of growth inhibition to various bacteria. After culturing L. plantarum with bacterial media, the growth rate of L. plantarum was measured by absorbance (OD600), the results showed that the growth rate (E. coli treatment group: OD600 = 0.848, S. typhimurium treatment group: OD600 = 0.848) increased, as compared with the non-treated control group (OD600 = 0.48). In contrast, the concentrate itself did not induce the growth of L. plantarum. These results were observed as a universal phenomenon of the Lactobacillus species. Moreover, the increase in antimicrobial activity was observed in L. plantarum, which reacted with the culture media of E. coli and S. typhimurium, through a disc diffusion assay, and the result of growth inhibition against various bacteria was induced. Finally, based on the analysis results of the characteristics of bacteria culture media, which increased the growth rate of L. plantarum and antibacterial activity, the bacterial media had a tolerance for catabolic enzymes, pH 2−8 and heat. Therefore, this substance can be said to be a small molecule which is highly stable under various conditions.

Glycosylation Enhances the Physicochemical Properties of Caffeic Acid Phenethyl Ester

  • Moon, Keum-Ok;Park, Soyoon;Joo, Myungsoo;Ha, Ki-Tae;Baek, Nam-In;Park, Cheon-Seok;Cha, Jaeho
    • Journal of Microbiology and Biotechnology
    • /
    • v.27 no.11
    • /
    • pp.1916-1924
    • /
    • 2017
  • In this study, we synthesized a glycosylated derivative of caffeic acid phenethyl ester (CAPE) using the amylosucrase from Deinococcus geothermalis with sucrose as a substrate and examined its solubility, chemical stability, and anti-inflammatory activity. Nuclear magnetic resonance spectroscopy showed that the resulting glycosylated CAPE (G-CAPE) was the new compound caffeic acid phenethyl ester-4-O-${\alpha}-{\small{D}}$-glucopyranoside. G-CAPE was 770 times more soluble than CAPE and highly stable in Dulbecco's modified Eagle's medium and buffered solutions, as estimated by its half-life. The glycosylation of CAPE did not significantly affect its anti-inflammatory activity, which was assessed by examining lipopolysaccharide-induced nitric oxide production and using a nuclear factor erythroid 2-related factor 2 reporter assay. Furthermore, a cellular uptake experiment using high-performance liquid chromatography analysis of the cell-free extracts of RAW 264.7 cells demonstrated that G-CAPE was gradually converted to CAPE within the cells. These results demonstrate that the glycosylation of CAPE increases its bioavailability by helping to protect this vital molecule from chemical or enzymatic oxidation, indicating that G-CAPE is a promising candidate for prodrug therapy.

Regulation of AKT Activity by Inhibition of the Pleckstrin Homology Domain-PtdIns(3,4,5)P3 Interaction Using Flavonoids

  • Kang, Yerin;Jang, Geupil;Ahn, Seunghyun;Lee, Youngshim;Shin, Soon Young;Yoon, Youngdae
    • Journal of Microbiology and Biotechnology
    • /
    • v.28 no.8
    • /
    • pp.1401-1411
    • /
    • 2018
  • The serine-threonine kinase AKT plays a pivotal role in tumor progression and is frequently overactivated in cancer cells; this protein is therefore a critical therapeutic target for cancer intervention. We aimed to identify small molecule inhibitors of the pleckstrin homology (PH) domain of AKT to disrupt binding of phosphatidylinositol-3,4,5-trisphosphate (PIP3), thereby downregulating AKT activity. Liposome pulldown assays coupled with fluorescence spectrometry were used to screen flavonoids for inhibition of the AKT PH-PIP3 interaction. Western blotting was used to determine the effects of the inhibitors on AKT activation in cancer cells, and in silico docking was used for structural analysis and optimization of inhibitor structure. Several flavonoids showing up to 50% inhibition of the AKT PH-PIP3 interaction decreased the level of AKT activation at the cellular level. In addition, the modified flavonoid showed increased inhibitory effects and the approach would be applied to develop anticancer drug candidates. In this study, we provide a rationale for targeting the lipid-binding domain of AKT, rather than the catalytic kinase domain, in anticancer drug development.

Generation of Isthmic Organizer-Like Cells from Human Embryonic Stem Cells

  • Lee, Junwon;Choi, Sang-Hwi;Lee, Dongjin R;Kim, Dae-Sung;Kim, Dong-Wook
    • Molecules and Cells
    • /
    • v.41 no.2
    • /
    • pp.110-118
    • /
    • 2018
  • The objective of this study was to induce the production of isthmic organizer (IsO)-like cells capable of secreting fibroblast growth factor (FGF) 8 and WNT1 from human embryonic stem cells (ESCs). The precise modulation of canonical Wnt signaling was achieved in the presence of the small molecule CHIR99021 ($0.6{\mu}M$) during the neural induction of human ESCs, resulting in the differentiation of these cells into IsO-like cells having a midbrain-hindbrain border (MHB) fate in a manner that recapitulated their developmental course in vivo. Resultant cells showed upregulated expression levels of FGF8 and WNT1. The addition of exogenous FGF8 further increased WNT1 expression by 2.6 fold. Gene ontology following microarray analysis confirmed that IsO-like cells enriched the expression of MHB-related genes by 40 fold compared to control cells. Lysates and conditioned media of IsO-like cells contained functional FGF8 and WNT1 proteins that could induce MHB-related genes in differentiating ESCs. The method for generating functional IsO-like cells described in this study could be used to study human central nervous system development and congenital malformations of the midbrain and hindbrain.