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Table 1. Kinetic parameters of KIIIA analogues (10 µM) in blocking Na v 1.2Analogue Block [%]k on[min -1 ]k off[min -1 ][Sar 7 ]KIIIA 75 0.1 0.005[Nnle 7 ]KIIIA 80 0.06 0.008[Noct 7 ]KIIIA] 90 0.01 Double Exp.[Ala 1,9 , Sec 2,15 , Sar 7 ]KIIIA 70 0.34 0.35[Ala 1,9 , Sec 2,15 , Nnle 7 ]KIIIA 81 0.42 0.21[Ala 1,9 , Sec 2,15 , Noct 7 ]KIIIA 85 0.17 0.23AcknowledgmentsThis work was supported by University of Gdansk grant no BW/8290-5-462-0, and also in part by NIHgrant GM-49677. T.S.H. acknowledges support from the US Student Fulbright Program.References1. Zhang, M.M., Green, B.R., Catlin, P., Fiedler, B., Azam, L., Chadwick, A., Terlau H., McArthur,J.R., French, R.J., Gulyas, J., Rivier, J.E., Smith, B.J., Norton, R.S., Olivera, B.M., Yoshikami, D.,Bulaj G. J. Biol. Chem. 282, 30699-30706 (2007).2. Han, T.S., Zhang, M.M., Gowd, K.H., Walewska, A., Yoshikami, D., Olivera, B.M., Bulaj, G. ACSMed. Chem. Lett. 1, 140-144 (2010).3. Zuckermann, R.N., Kerr, J.M., Kent, S.B.H., Moos, W.H. J. Am. Chem. Soc. 114, 10646-10647(1992).251
<strong>Proceedings</strong> of the 31 st European Peptide SymposiumMichal Lebl, Morten Meldal, Knud J. Jensen, Thomas Hoeg-Jensen (Editors)European Peptide Society, 2010Conformational Analysis of Aliskiren, a Potent Renin Inhibitor,in Solution using Nuclear Magnetic Resonance (NMR) andMolecular Dynamics (MD)Minos–Timotheos Matsoukas 1 , Panagiotis Zoumpoulakis 2 ,and Theodore Tselios 11 University of Patras, Department of Chemistry, Patras, GR-26500, Greece; 2 Laboratoryof Molecular Analysis, Institute of Organic and Pharmaceutical Chemistry,National Hellenic Research Foundation, Athens, GR - 11635, GreeceIntroductionAliskiren [1] is a non-peptidic molecule that specifically and potently inhibits human renin(Figure 1). It has been newly introduced to the pharmaceutical industry as a standaloneantihypertensive drug with various effects, especially blockade of the renin receptor. Inprevious studies, 1D NMR experiments have been performed on aliskiren [2], but nostructural data is available in terms of its structural characteristics in solution. In this report,the conformational behavior of aliskiren is studied in water (H 2 O) and N,N-dimethylformamide(DMF) solutions, through High Resolution 600MHz NMR spectroscopy, bymeans of 2D-NMR spectroscopy [3] and molecular modeling techniques. Data extracted onthe interatomic distances between distant protons of the molecule’s functional groups are<strong>com</strong>bined with molecular dynamics simulations for inspection and evaluation of the drug’smolecular properties.Results and DiscussionNMR spectra were recorded on a Varian 600 MHz spectrometer (Figure 2). The sampleconcentration was kept ca. 10 mM dissolved in D 2 O and DMF-d 7 . Interatomicproton-proton distances werecalculated using the two-spinapproximation, and the integratedcross peaks intensity of a pair ofadjacent aromatic protons wasassumed to have a distance of 2.46Å. The resulting distances werecorrected for the frequency offseteffects to be eliminated. Upper andlower limit values of constraintswere allowed (10% of toleration).The conformational space ofFig. 1. Chemical structure of Aliskiren.aliskiren was explored usingFig. 2. 2D ROESY spectrum with interproton distances highlighted, obtained in DMF at25 °C (region 0-4.0 ppm).252
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Peptides 2010Tales of PeptidesProce
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Peptides 2010Tales of PeptidesProce
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IntroductionWe had the distinct hon
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Scientific programIn planning the 3
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31 st EUROPEAN PEPTIDE SYMPOSIUMSep
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published by John Wiley & Sons as a
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The Josef Rudinger AwardThis award
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Young Investigators' SymposiumThe y
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xxiv
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Design of Peptidyl-Inhibitors for G
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Synthetic Antifreeze Glycopeptide A
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Synthesis and Oxidative Folding of
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Convergent Syntheses of Huprp106-12
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Bactericidal Activity of Small Beta
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Bradykinin Analogues Acylated on Th
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Antimicrobial Activity of Small 3-(
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Interaction of Curcumin with A-Synu
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Fluorescent and Luminescent Fusion
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Cellular Expression of the Human An
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2D IR Spectroscopy of Oligopeptides
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large, non-redundant subset of prot
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The aberrantly glucosylated peptide
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Table 1. Proline cis/trans ratios o
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Table 1. Yields, UV-vis absorption
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Table 1. Purity of the targeted tri
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processes are blocked. Interestingl
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(tb4 n ,1 m )MTII(tb1 n ,4 m )MTIIF
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Fig. 2. a) Part of the 400 MHz HR-M
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Once printed, the amino acid partic
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A) PSA, few seconds73B) PSA, 45 min
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short β strands. In contrast, nume
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neg. control Cs9-Rhd MM-218Fig. 2.
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Table 1. The general structure of t
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% ID in the liver 1 h p.i.100908070
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Peptidyl phosphoranes were first re
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obtained from the same sardines and
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MccJ25 variants were produced by si
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Fig. 2. Proposed signaling mechanis
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Table 1. mCD4-HS12 antiviral activi
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Proceedings of the 31 st European P
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Subject index(S)-2-(1-adamantyl)gly
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chip 18chiral triazine condensing r
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heat stress 348helical conformation
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O-acyl isopeptide method 112obesity
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SH2-ligands 210short collagen-relat
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Author indexAboye, Teshome Leta 142
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Chi, Hongfang 480Chiche, Laurent 6C
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Geronikaki, Athina 444Gessmann, Ren
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Kostova, Kalina 528Kotzia, Georgia
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Nagata, Koji 162Nagayev, Igor Yu. 5
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Salvarese, Nicola 518Sammet, Benedi
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Vauquelin, Georges 138Veiga, Ana Sa
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