• Title/Summary/Keyword: ligand

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Interlayered colored iron compounds prepared by reactions of nanoirons with bidentate chelating ligands in laponite

  • Kim, Dong Hwan;Kim, Youhyuk
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.31 no.2
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    • pp.69-72
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    • 2021
  • The reaction of ammonium ferric sulfate with sodium borohydride in laponite sol yields nanoiron colloidal solution. This solution in air forms transparent yellow brown solution. The resulting solution reacts with bidentate chelating ligands. The reaction products are characterized by UV-Vis absorption spectroscopy and X-ray diffraction. All compounds show metal to ligand charge transfer band in the region of 400~650 nm in UV-Vis absorption spectra. This indicates the formation of iron-ligand complex by air oxidation of nanoiron. Also, XRD patterns exhibit that the iron-ligand complex is intercalated in the interlayer of laponite.

Mechanistic ligand-receptor interaction model: operational model of agonism

  • Kim, Hyungsub;Lim, Hyeong-Seok
    • Translational and Clinical Pharmacology
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    • v.26 no.3
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    • pp.115-117
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    • 2018
  • This tutorial explains the basic principles of mechanistic ligand-receptor interaction model, which is an operational model of agonism. A growing number of agonist drugs, especially immune oncology drugs, is currently being developed. In this tutorial, time-dependent ordinary differential equation for simple $E_{max}$ operational model of agonism was derived step by step. The differential equation could be applied in a pharmacodynamic modeling software, such as NONMEM, for use in non-steady state experiments, in which experimental data are generated while the interaction between ligand and receptor changes over time. Making the most of the non-steady state experimental data would simplify the experimental processes, and furthermore allow us to identify more detailed kinetics of a potential drug. The operational model of agonism could be useful to predict the optimal dose for agonistic drugs from in vitro and in vivo animal pharmacology experiments at the very early phase of drug development.

The Stability Constant of 1, 7, 10, 16-Tetraoxa-4, 13-Diazacyclooctadecane-Uranium (Ⅵ) Complex in Aqueous Solution

  • Suh, Moo-Yul;Eom, Tae-Yoon;Kim, Si-Joong
    • Bulletin of the Korean Chemical Society
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    • v.4 no.5
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    • pp.231-234
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    • 1983
  • The stability constant for the complex of $UO_2^{2+}$ with a macrocyclic aminoether ligand, 1,7,10,16-tetraoxa-4,13-diazacyclooctadecane, has determined in aqueous solution. The conductivity and pH metric measurements suggest that the ligand forms a stable 1:1 complex with $UO_2^{2+}$ ion, and the complex is an ionic form, $UO_2L^{2+}$, in aqueous solution. The fact that the ligand does not form a complex with lanthanides, such as $Ce^{3+}$, $Sm^{3+}$, and $Nd^{3+}$ ions, in aqueous solution suggests a possibility of separation of the lanthanide elements from uranium matrix using the macrocyclic aminoether ligand.

Synthetic, Characterization, Biological, Electrical and Catalytic Studies of Some Transition Metal Complexes of Unsymmetrical Quadridentate Schiff Base Ligand

  • Maldhure, A. K.;Pethe, G. B.;Yaul, A. R.;Aswar, A. S.
    • Journal of the Korean Chemical Society
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    • v.59 no.3
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    • pp.215-224
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    • 2015
  • Unsymmetrical tetradentate Schiff base N-(2-hydroxy-5-methylacetophenone)-N'-(2-hydroxy acetophenone) ethylene diamine (H2L) and its complexes with Cr(III), Mn(II), Fe(III), Co(II), Ni(II) and Cu(II) have been synthesized and characterized by elemental analyses, magnetic susceptibility measurements, IR, electronic spectra and thermogravimetric analyses. 1H, 13C-NMR and FAB Mass spectra of ligand clearly indicate the presence of OH and azomethine groups. Elemental analyses of the complexes indicate that the metal to ligand ratio is 1:1 in all complexes. Infrared spectra of complexes indicate a dibasic quadridentate nature of the ligand and its coordination to metal ions through phenolic oxygen and azomethine nitrogen atoms. The thermal behavior of these complexes showed the loss of lattice water in the first step followed by decomposition of the ligand in subsequent steps. The thermal data have also been analyzed for the kinetic parameters by using Horowitz-Metzger method. The dependence of the electrical conductivity on the temperature has been studied over the temperature range 313-403 K and the complexes are found to show semiconducting behavior. XRD and SEM images of some representative complexes have been recorded. The antimicrobial activity of the ligand and its complexes has been screened against various microorganisms and all of them were found to be active against the test organisms. The Fe(III) and Ni(II) complex have been tested for the catalytic oxidation of styrene.

Extraction of Cd and Pb from Soil by Anionic Surfactant and Ligand NaI (NaI 리간드화 계면활성제에 의한 토양내 Cd과 Pb 추출 연구)

  • Heo, Jung-Hyun;Jeong, Seung-Woo
    • Journal of Soil and Groundwater Environment
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    • v.13 no.5
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    • pp.74-80
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    • 2008
  • Heavy metals, Cd and Pb, in soil were extracted by using anionic surfactants such as AOS (alpha olefin sulfonate), SDS (sodium dodecyl sulfate), and LAS (linear alkyl benzene sulfonic acid). Metal extractability from soil was affected by the carbon number and solution pH of surfactants. LAS showed higher metal extractability due to the acidic solution condition. Although SDS has a fewer carbon number than AOS, it would produce smaller micelles and resulted in more efficient extraction of metals by increased soil contact. Cd extractability of surfactant was twice enhanced by adding NaI as a ligand. However, Pb extractability of surfactant was sometimes reduced by adding NaI. Those ligand effects were dependent on solubility of metal-ligand. The column experiment also showed that SDS having smaller micelles resulted in higher metal extractability than AOS.

Search Space Reduction Techniques in Small Molecular Docking (소분자 도킹에서 탐색공간의 축소 방법)

  • Cho, Seung Joo
    • Journal of Integrative Natural Science
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    • v.3 no.3
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    • pp.143-147
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    • 2010
  • Since it is of great importance to know how a ligand binds to a receptor, there have been a lot of efforts to improve the quality of prediction of docking poses. Earlier efforts were focused on improving search algorithm and scoring function in a docking program resulting in a partial improvement with a lot of variations. Although these are basically very important and essential, more tangible improvements came from the reduction of search space. In a normal docking study, the approximate active site is assumed to be known. After defining active site, scoring functions and search algorithms are used to locate the expected binding pose within this search space. A good search algorithm will sample wisely toward the correct binding pose. By careful study of receptor structure, it was possible to prioritize sub-space in the active site using "receptor-based pharmacophores" or "hot spots". In a sense, these techniques reduce the search space from the beginning. Further improvements were made when the bound ligand structure is available, i.e., the searching could be directed by molecular similarity using ligand information. This could be very helpful to increase the accuracy of binding pose. In addition, if the biological activity data is available, docking program could be improved to the level of being useful in affinity prediction for a series of congeneric ligands. Since the number of co-crystal structures is increasing in protein databank, "Ligand-Guided Docking" to reduce the search space would be more important to improve the accuracy of docking pose prediction and the efficiency of virtual screening. Further improvements in this area would be useful to produce more reliable docking programs.

Molecular docking study on the α3β2 neuronal nicotinic acetylcholine receptor complexed with α-Conotoxin GIC

  • Lee, Che-Wook;Lee, Si-Hyung;Kim, Do-Hyoung;Han, Kyou-Hoon
    • BMB Reports
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    • v.45 no.5
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    • pp.275-280
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    • 2012
  • Nicotinic acetylcholine receptors (nAChRs) are a diverse family of homo- or heteropentameric ligand-gated ion channels. Understanding the physiological role of each nAChR subtype and the key residues responsible for normal and pathological states is important. ${\alpha}$-Conotoxin neuropeptides are highly selective probes capable of discriminating different subtypes of nAChRs. In this study, we performed homology modeling to generate the neuronal ${\alpha}3$, ${\beta}2$ and ${\beta}4$ subunits using the x-ray structure of the ${\alpha}1$ subunit as a template. The structures of the extracellular domains containing ligand binding sites in the ${\alpha}3{\beta}2$ and ${\alpha}3{\beta}4$ nAChR subtypes were constructed using MD simulations and ligand docking processes in their free and ligand-bound states using ${\alpha}$-conotoxin GIC, which exhibited the highest ${\alpha}3{\beta}2$ vs. ${\alpha}3{\beta}4$ discrimination ratio. The results provide a reasonable structural basis for such a discriminatory ability, supporting the idea that the present strategy can be used for future investigations on nAChR-ligand complexes.