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Browsing by Subject "Molecular Structure"

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    • Article  

      The 1.76 Å resolution crystal structure of glycogen phosphorylase b complexed with glucose, and CP320626, a potential antidiabetic drug 

      Oikonomakos, Nikos G.; Zographos, Spyros E.; Skamnaki, Vicky T.; Archontis, Georgios Z. (2002)
      CP320626, a potential antidiabetic drug, inhibits glycogen phosphorylase in synergism with glucose. To elucidate the structural basis of synergistic inhibition, we determined the structure of muscle glycogen phosphorylase ...

    • Article  

      Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance 

      Loizidou, Eriketi Z.; Zeinalipour-Yazdi, Constantinos D.; Christofides, Tasos C.; Kostrikis, Leontios G. (2009)
      This study undertook an exploratory data analysis of the binding parameters of HIV-1 integrase inhibitors. The study group involved inhibitors in preclinical development from the diketo acid, pyrroloquinoline and naphthyridine ...

    • Article  

      Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance 

      Loizidou, Eriketi Z.; Zeinalipour-Yazdi, Constantinos D.; Christofides, Tasos C.; Kostrikis, Leontios G. (2009)
      This study undertook an exploratory data analysis of the binding parameters of HIV-1 integrase inhibitors. The study group involved inhibitors in preclinical development from the diketo acid, pyrroloquinoline and naphthyridine ...

    • Article  

      Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance 

      Loizidou, Eriketi Z.; Zeinalipour-Yazdi, Constantinos D.; Christofides, Tasos C.; Kostrikis, Leondios G. (2009)
      This study undertook an exploratory data analysis of the binding parameters of HIV-1 integrase inhibitors. The study group involved inhibitors in preclinical development from the diketo acid, pyrroloquinoline and naphthyridine ...

    • Article  

      Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations 

      Durdagi, S.; Mavromoustakos, Thomas M.; Chronakis, Nikos; Papadopoulos, Manthos G. (2008)
      A series of experimentally reported as well as computationally designed monoadducts and bisadducts of [60]fullerene analogues have been used in order to analyze the binding interactions between fullerene based inhibitors ...

    • Article  

      Design, synthesis and biological evaluation of benzo[e][1,2,4]triazin-7(1H) -one and [1,2,4]-triazino[5,6,1-jk]carbazol-6-one derivatives as dual inhibitors of beta-amyloid aggregation and acetyl/butyryl cholinesterase 

      Catto, M.; Berezin, Andrey A.; Lo Re, D.; Loizou, G.; Demetriades, Marina; De Stradis, A.; Campagna, F.; Koutentis, Panayiotis Andreas; Carotti, A. (2012)
      Alzheimer's disease (AD) onset and progression are associated with the dysregulation of multiple and complex physiological processes and a successful therapeutic approach should therefore address more than one target. Two ...

    • Article  

      Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure 

      Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2007)
      This paper presents the results of a ligand-based virtual screening optimized procedure on 98 compounds which have been recently evaluated as inhibitors of genotype 1 HCV polymerase. First, quantitative structure-activity ...

    • Article  

      Influence of nanoreactor environment and substrate location on the activity of horseradish peroxidase in olive oil based water-in-oil microemulsions 

      Tzika, Evangelia D.; Christoforou, Maria; Pispas, Stergios; Zervou, Maria; Papadimitriou, Vassiliki; Sotiroudis, Theodore G.; Leontidis, Epameinondas; Xenakis, Aristotelis (2011)
      Oxidative enzymatic reactions using horseradish peroxidase (HRP) were carried out in water-in-oil (w/o) microemulsions composed of olive oil/lecithin/1-propanol/water, a model biomimetic system. The substrates used (gallic ...

    • Article  

      Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)
      A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives ...

    • Article  

      Isolation of isoflavones from soy-based fermentations of the erythromycin-producing bacterium Saccharopolyspora erythraea 

      Hessler, P. E.; Larsen, P. E.; Constantinou, Andreas I.; Schram, K. H.; Weber, J. M. (1997)
      A search for an abundant and economical source of isoflavones, particularly genistein, led to the discovery that the erythromycin-producing organism Saccharopolyspora erythraea also produces this promising new cancer-prevention ...

    • Article  

      Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks 

      Afantitis, Antreas; Melagraki, G.; Koutentis, Panayiotis Andreas; Sarimveis, H.; Kollias, G. (2011)
      In this work we have developed an in silico model to predict the inhibition of β-amyloid aggregation by small organic molecules. In particular we have explored the inhibitory activity of a series of 62 N-phenylanthranilic ...

    • Article  

      Model investigations for vanadium-protein interactions: Vanadium(III) compounds with dipeptides and their oxovanadium(IV) analogues 

      Tasiopoulos, Anastasios J.; Tolis, Evangelos I.; Tsangaris, John Michael; Evangelou, Angelos M.; Woollins, J. D.; Slawin, A. M. Z.; Pessoa, J. C.; Correia, I.; Kabanos, Themistoklis A. (2002)
      The reaction of VCl3 with 1,10-phenanthroline and a series of dipeptides (H2dip), having aliphatic as well as aromatic side chains, in methyl alcohol and in the presence of triethylamine affords vanadium(III) compounds of ...

    • Article  

      Modulating unimolecular charge transfer by exciting bridge vibrations 

      Lin, Z.; Lawrence, C. M.; Xiao, D.; Kireev, V. V.; Skourtis, Spiros S.; Sessler, J. L.; Beratan, David N.; Rubtsov, I. V. (2009)
      (Figure Presented) Ultrafast UV-vibrational spectroscopy was used to investigate how vibrational excitation of the bridge changes photoinduced electron transfer between donor (dimethylaniline) and acceptor (anthracene) ...

    • Article  

      Molecular optimization using computational multi-objective methods 

      Nicolaou, Christos A.; Brown, N.; Pattichis, Constantinos S. (2007)
      Improving the profile of a molecule for the drug-discovery process requires the simultaneous optimization of numerous, often competing objectives. Traditionally, standard chemo-informatics methods ignored this problem and ...

    • Article  

      Monomeric compounds containing the cis-[V(=O)(OH)]+ core 

      Tolis, Evangelos I.; Manos, Manolis J.; Tasiopoulos, Anastasios J.; Raptopoulou, Catherine P.; Terzis, Aris; Sigalas, Michael P.; Deligiannakis, Yiannis G.; Kabanos, Themistoklis A. (2002)
      HYSCORE with a vanadium core: Examples of monomeric metal compounds containing the cis-[M(=O)(OH)]n+ unit, namely the VIVO2+ complexes [VIVO(OH)(bipy)2]BF4 (1

    • Article  

      Nickel/lanthanide single-molecule magnets: {Ni3Ln} "stars" with a ligand derived from the metal-promoted reduction of di-2-pyridyl ketone under solvothermal conditions 

      Efthymiou, Constantinos G.; Stamatatos, Theocharis C.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Wernsdorfer, W.; Perlepes, Spyros P.; Christou, George (2010)
      Unusual {NiII3LnIII(μ-OR) 6}3+ complexes with a "star" topology have been prepared with ligands derived from the metal-promoted reduction of di-2-pyridyl ketone under solvothermal conditions

    • Article  

      One-step conversion of 2-Amino- N ′-arylbenzamidines into 3-aryl-4-imino-3,4-dihydroquinazoline-2-carbonitriles using 4,5-dichloro-1,2,3- dithiazolium chloride 

      Mirallai, Styliana I.; Manos, Manolis J.; Koutentis, Panayiotis Andreas (2013)
      2-Amino-N′-arylbenzamidines react with 4,5-dichloro-1,2,3- dithiazolium chloride (Appel salt) in the presence of Hünig's base (2 equiv) to give in one step 3-aryl-4-imino-3,4-dihydroquinazoline-2-carbonitriles in 53-81% ...

    • Article  

      The origin of the Fe IV = O intermediates in cytochrome aa 3 oxidase 

      Pinakoulaki, Eftychia; Daskalakis, Vangelis; Varotsis, Constantinos (2012)
      The dioxygen reduction mechanism in cytochrome oxidases relies on proton control of the electron transfer events that drive the process. Proton delivery and proton channels in the protein that are relevant to substrate ...

    • Article  

      Oxidovanadium(IV/V) complexes as new redox mediators in dye-sensitized solar cells: A combined experimental and theoretical study 

      Apostolopoulou, Andigoni; Vlasiou, Manolis; Tziouris, Petros A.; Tsiafoulis, Constantinos G.; Tsipis, Athanassios C.; Rehder, D.; Kabanos, Themistoklis A.; Keramidas, Anastasios D.; Stathatos, Elias (2015)
      Corrosiveness is one of the main drawbacks of using the iodide/triiodide redox couple in dye-sensitized solar cells (DSSCs). Alternative redox couples including transition metal complexes have been investigated where ...

    • Article  

      Palladium catalyzed C-C coupling reactions of 3,5-dichloro-4 H -1,2,6-thiadiazin-4-one 

      Ioannidou, Heraklidia A.; Kizas, Christos M.; Koutentis, Panayiotis Andreas (2011)
      Palladium catalyzed Suzuki-Miyaura, Stille, and Sonogashira coupling reactions are reported for the electron-deficient heterocyclic scaffold 3,5-dichloro-4H-1,2,6-thiadiazin-4-one (1). Furthermore, 3,5-di(thien-2-yl)-4H- ...

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