Browsing by Subject "molecular docking"

Now showing items 1-12 of 12

Article

Crystallographic and computational studies on 4-phenyl-N-(β-D- glucopyranosyl)-1H-1,2, 3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with α-D-glucose, N-acetyl-β-D- glucopyranosylamine and N-benzoyl-N′-β-D-glucopyranosyl urea binding

Alexacou, Kyra Melinda; Hayes, Joseph M.; Tiraidis, Costas; Zographos, Spyros E.; Leonidas, Demetres D.; Chrysina, Evangelia D.; Archontis, Georgios Z.; Oikonomakos, Nikos G.; Paul, J. V.; Varghese, B.; Loganathan, D. (2008)

4-Phenyl-N-(β-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide (glucosyltriazolylacetamide) has been studied in kinetic and crystallographic experiments with glycogen phosphorylase b (GPb), in an effort to utilize its ...
Article

Glucose-based spiro-isoxazolines: A new family of potent glycogen phosphorylase inhibitors

Benltifa, Mahmoud; Hayes, Joseph M.; Vidal, Sébastien; Gueyrard, David; Goekjian, Peter G.; Praly, Jean Pierre; Kizilis, Gregory; Tiraidis, Costas; Alexacou, Kyra Melinda; Chrysina, Evangelia D.; Zographos, Spyros E.; Leonidas, Demetres D.; Archontis, Georgios Z.; Oikonomakos, Nikos G. (2009)

A series of glucopyranosylidene-spiro-isoxazolines was prepared through regio- and stereoselective [3+2]-cycloaddition between the methylene acetylated exo-glucal and aromatic nitrile oxides. The deprotected cycloadducts ...
Article

Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses

Loizidou, Eriketi Z.; Kousiappa, Ioanna; Zeinalipour-Yazdi, Constantinos D.; Van De Vijver, D. A. M. C.; Kostrikis, Leontios G. (2009)

The extensive polymorphisms among HIV-1 subtypes have been implicated in drug resistance development. Integrase inhibitors represent the latest addition to the treatment of HIV-1, and their efficacy and resistance patterns ...
Article

Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses

Loizidou, Eriketi Z.; Kousiappa, Ioanna; Zeinalipour-Yazdi, Constantinos D.; Van De Vijver, D. A. M. C.; Kostrikis, Leontios G. (2009)

The extensive polymorphisms among HIV-1 subtypes have been implicated in drug resistance development. Integrase inhibitors represent the latest addition to the treatment of HIV-1, and their efficacy and resistance patterns ...
Article

Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examined

Bischler, N.; Hayes, Joseph M.; Skamnaki, Vicky T.; Archontis, Georgios Z.; Lamprakis, Christos; Sarrou, Josephine; Skaltsounis, Alexios Leandros; Zographos, Spyros E.; Oikonomakos, Nikos G. (2011)

With an aim toward glycogenolysis control in Type 2 diabetes, we have investigated via kinetic experiments and computation the potential of indirubin (IC 50 > 50 μM), indirubin-3'-oxime (IC 50 = 144 nM), KT5720 (K i = 18.4 ...
Article

LiSIs: An online scientific workflow system for virtual screening

Kannas, Christos C.; Kalvari, Ioanna; Lambrinidis, George; Neophytou, Christiana M.; Savva, Christiana G.; Kirmitzoglou, Ioannis K.; Antoniou, Zinonas C.; Achilleos, Kleo G.; Scherf, D.; Pitta, Chara A.; Nicolaou, Christos A.; Mikros, Emmanuel; Promponas, Vasilis J.; Gerhauser, C.; Mehta, R. G.; Constantinou, Andreas I.; Pattichis, Constantinos S. (2015)

Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
Article

LiSIs: An online scientific workflow system for virtual screeningAAA

Kannas, Christos C.; Kalvari, Ioanna; Lambrinidis, George; Neophytou, Christiana M.; Savva, Christiana G.; Kirmitzoglou, Ioannis K.; Antoniou, Zinonas C.; Achilleos, Kleo G.; Scherf, D.; Pitta, Chara A.; Nicolaou, Christos A.; Mikros, Emmanuel; Promponas, Vasilis J.; Gerhauser, C.; Mehta, R. G.; Constantinou, Andreas I.; Pattichis, Constantinos S. (2015)

Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
Article

Making the Connection: Ciliary Adhesion Complexes Anchor Basal Bodies to the Actin Cytoskeleton

Antoniades, Ioanna; Stylianou, Panayiota; Skourides, Paris A. (2014)

Cilia have been associated with diverse developmental and physiological processes, and defects in cilia underlie a number of genetic conditions. Several lines of evidence support a critical role of the actin cytoskeleton ...
Article

Molecular Dynamics in Drug Design: New Generations of Compstatin Analogs

Tamamis, Phanourios; López de Victoria, A.; Gorham, R. D.; Bellows-Peterson, M. L.; Pierou, P.; Floudas, C. A.; Morikis, D.; Archontis, Georgios Z. (2012)

We report the computational and rational design of new generations of potential peptide-based inhibitors of the complement protein C3 from the compstatin family. The binding efficacy of the peptides is tested by extensive ...
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

Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines

Parmenopoulou, Vanessa; Kantsadi, Anastassia L.; Tsirkone, Vicky G.; Chatzileontiadou, Demetra S. M.; Manta, Stella; Zographos, Spyros E.; Molfeta, Christina; Archontis, Georgios Z.; Agius, Loranne; Hayes, Joseph M.; Leonidas, Demetres D.; Komiotis, Dimitris (2014)

Glycogen phosphorylase (GP) is a validated target for the development of new type 2 diabetes treatments. Exploiting the Zinc docking database, we report the in silico screening of 1888 N-acyl-β-d-glucopyranosylamines ...
Article

Xenopus laevis nucleotide binding protein 1 (xNubp1) is important for convergent extension movements and controls ciliogenesis via regulation of the actin cytoskeleton

Ioannou, Androulla; Santama, Niovi; Skourides, Paris A. (2013)

Nucleotide binding protein 1 (Nubp1) is a highly conserved phosphate loop (P-loop) ATPase involved in diverse processes including iron-sulfur protein assembly, centrosome duplication and lung development. Here, we report ...

Browsing by Subject "molecular docking"

Crystallographic and computational studies on 4-phenyl-N-(β-D- glucopyranosyl)-1H-1,2, 3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with α-D-glucose, N-acetyl-β-D- glucopyranosylamine and N-benzoyl-N′-β-D-glucopyranosyl urea binding ﻿

Glucose-based spiro-isoxazolines: A new family of potent glycogen phosphorylase inhibitors ﻿

Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses ﻿

Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses ﻿

Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examined ﻿

LiSIs: An online scientific workflow system for virtual screening ﻿

LiSIs: An online scientific workflow system for virtual screeningAAA ﻿

Making the Connection: Ciliary Adhesion Complexes Anchor Basal Bodies to the Actin Cytoskeleton ﻿

Molecular Dynamics in Drug Design: New Generations of Compstatin Analogs ﻿

Molecular optimization using computational multi-objective methods ﻿

Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines ﻿

Xenopus laevis nucleotide binding protein 1 (xNubp1) is important for convergent extension movements and controls ciliogenesis via regulation of the actin cytoskeleton ﻿

Crystallographic and computational studies on 4-phenyl-N-(β-D- glucopyranosyl)-1H-1,2, 3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with α-D-glucose, N-acetyl-β-D- glucopyranosylamine and N-benzoyl-N′-β-D-glucopyranosyl urea binding

Glucose-based spiro-isoxazolines: A new family of potent glycogen phosphorylase inhibitors

Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses

Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses

Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examined

LiSIs: An online scientific workflow system for virtual screening

LiSIs: An online scientific workflow system for virtual screeningAAA

Making the Connection: Ciliary Adhesion Complexes Anchor Basal Bodies to the Actin Cytoskeleton

Molecular Dynamics in Drug Design: New Generations of Compstatin Analogs

Molecular optimization using computational multi-objective methods

Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines

Xenopus laevis nucleotide binding protein 1 (xNubp1) is important for convergent extension movements and controls ciliogenesis via regulation of the actin cytoskeleton