Browsing by Subject "Molecular Structure"

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- ...