List of works - Joseph M Hayes

1-(3-Deoxy-3-fluoro-beta-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies

scientific article

A combined computational and experimental approach for the analysis of the enantioselective potential of a new macrocyclic receptor for N-protected alpha-amino acids.

scientific article published in January 2007

A multidisciplinary study of 3-(β-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors.

scientific article published on 2 February 2018

Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors

scientific article published in April 2004

An evaluation of indirubin analogues as phosphorylase kinase inhibitors.

scientific article published on 3 August 2015

Antihypertensive drug valsartan in solution and at the AT1 receptor: conformational analysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations

scientific article published in March 2009

Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and [...]

scientific article

Density functional theory gas- and solution-phase study of nucleophilic substitution at di- and trisulfides

Effect of Micro and Bulk Solvation on the Mechanism of Nucleophilic Substitution at Sulfur in Disulfides

article

Evidence for novel action at the cell binding site of human Angiogenin revealed by heteronuclear NMR spectroscopy, in silico and in vivo studies.

scientific article published on 4 January 2018

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

scientific article

Identification of C-β-d-Glucopyranosyl Azole-Type Inhibitors of Glycogen Phosphorylase That Reduce Glycogenolysis in Hepatocytes: In Silico Design, Synthesis, in Vitro Kinetics, and ex Vivo Studies

scientific article published on 19 June 2019

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 ⬇️

scientific article published on December 3, 2010

Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors

scientific article

New inhibitors of glycogen phosphorylase as potential antidiabetic agents.

scientific article published on January 2008

Novel enantioselective receptors for N-protected glutamate and aspartate.

scientific article published in September 2005

Phytogenic Polyphenols as Glycogen Phosphorylase Inhibitors: The Potential of Triterpenes and Flavonoids for Glycaemic Control in Type 2 Diabetes.

scientific article published on 18 November 2016

Potential Dissociative Glucocorticoid Receptor Activity for Protopanaxadiol and Protopanaxatriol ⬇️

journal article from 'International Journal of Molecular Sciences' published in 2019

Potential Energy Surface of SOCl3-

Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: comparison of chrysin and flavopiridol

scientific article

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

scientific article

Synthesis, enzyme kinetics and computational evaluation of N-(β-D-glucopyranosyl) oxadiazolecarboxamides as glycogen phosphorylase inhibitors

scientific article published on 25 July 2013

The triterpene echinocystic acid and its 3-O-glucoside derivative are revealed as potent and selective glucocorticoid receptor agonists.

scientific article published on 31 August 2016

The σ-hole phenomenon of halogen atoms forms the structural basis of the strong inhibitory potency of C5 halogen substituted glucopyranosyl nucleosides towards glycogen phosphorylase b

scientific article

Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4-halogeno-phenyl)-1-ethylamine derivatives

scientific article published on 01 January 2004

Theoretical study of nucleophilic substitution at sulfur in sulfinyl derivatives

scientific article published in July 2005

Toward Rational Design of Selective Molecularly Imprinted Polymers (MIPs) for Proteins: Computational and Experimental Studies of Acrylamide Based Polymers for Myoglobin

scientific article published on 21 June 2019

hCINAP is an atypical mammalian nuclear adenylate kinase with an ATPase motif: Structural and functional studies

scientific article

List of works by Joseph M Hayes

1-(3-Deoxy-3-fluoro-beta-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies

A combined computational and experimental approach for the analysis of the enantioselective potential of a new macrocyclic receptor for N-protected alpha-amino acids.

A multidisciplinary study of 3-(β-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors.

Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors

An evaluation of indirubin analogues as phosphorylase kinase inhibitors.

Antihypertensive drug valsartan in solution and at the AT1 receptor: conformational analysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations

Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and [...]

Density functional theory gas- and solution-phase study of nucleophilic substitution at di- and trisulfides

Effect of Micro and Bulk Solvation on the Mechanism of Nucleophilic Substitution at Sulfur in Disulfides

Evidence for novel action at the cell binding site of human Angiogenin revealed by heteronuclear NMR spectroscopy, in silico and in vivo studies.

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

Identification of C-β-d-Glucopyranosyl Azole-Type Inhibitors of Glycogen Phosphorylase That Reduce Glycogenolysis in Hepatocytes: In Silico Design, Synthesis, in Vitro Kinetics, and ex Vivo Studies

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 ⬇️

Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors

New inhibitors of glycogen phosphorylase as potential antidiabetic agents.

Novel enantioselective receptors for N-protected glutamate and aspartate.

Phytogenic Polyphenols as Glycogen Phosphorylase Inhibitors: The Potential of Triterpenes and Flavonoids for Glycaemic Control in Type 2 Diabetes.

Potential Dissociative Glucocorticoid Receptor Activity for Protopanaxadiol and Protopanaxatriol ⬇️

Potential Energy Surface of SOCl3-

Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: comparison of chrysin and flavopiridol

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

Synthesis, enzyme kinetics and computational evaluation of N-(β-D-glucopyranosyl) oxadiazolecarboxamides as glycogen phosphorylase inhibitors

The triterpene echinocystic acid and its 3-O-glucoside derivative are revealed as potent and selective glucocorticoid receptor agonists.

The σ-hole phenomenon of halogen atoms forms the structural basis of the strong inhibitory potency of C5 halogen substituted glucopyranosyl nucleosides towards glycogen phosphorylase b

Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4-halogeno-phenyl)-1-ethylamine derivatives

Theoretical study of nucleophilic substitution at sulfur in sulfinyl derivatives

Toward Rational Design of Selective Molecularly Imprinted Polymers (MIPs) for Proteins: Computational and Experimental Studies of Acrylamide Based Polymers for Myoglobin

hCINAP is an atypical mammalian nuclear adenylate kinase with an ATPase motif: Structural and functional studies