(Q48453430)

11 February 2018

title

Poly(ADP-ribose)-polymerase-catalyzed hydrolysis of NAD+: QM/MM simulation of the enzyme reaction (English)

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11 February 2018

author name string

Daniele Bellocchi

1

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11 February 2018

Gabriele Costantino

2

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11 February 2018

Roberto Pellicciari

3

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11 February 2018

Nazzareno Re

4

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11 February 2018

Alessandro Marrone

5

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11 February 2018

Cecilia Coletti

6

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11 February 2018

publication date

1 May 2006

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11 February 2018

published in

ChemMedChem

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11 February 2018

volume

1

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11 February 2018

issue

5

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11 February 2018

page(s)

533-539

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11 February 2018

3. Life or death decisions: the cast of poly(ADP-ribose)polymerase (PARP) as a therapeutic target for brain ischaemia.

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Nitric oxide activation of poly(ADP-ribose) synthetase in neurotoxicity

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Inhibition of the activity of poly(ADP ribose) synthetase reduces ischemia-reperfusion injury in the heart and skeletal muscle

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Poly ADP ribose-polymerase inhibitors prevent the upregulation of ICAM-1 and E-selectin in response to Th1 cytokine stimulation.

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Role of glutamic acid 988 of human poly-ADP-ribose polymerase in polymer formation. Evidence for active site similarities to the ADP-ribosylating toxins

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Random mutagenesis of the poly(ADP-ribose) polymerase catalytic domain reveals amino acids involved in polymer branching.

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Structure of the catalytic fragment of poly(AD-ribose) polymerase from chicken

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Inhibitor and NAD+ binding to poly(ADP-ribose) polymerase as derived from crystal structures and homology modeling

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Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase

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Inhibitor-induced structural change of the active site of human poly(ADP-ribose) polymerase

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Active-site mutations of diphtheria toxin: effects of replacing glutamic acid-148 with aspartic acid, glutamine, or serine

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Docking studies on PARP-1 inhibitors: insights into the role of a binding pocket water molecule

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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Crystal structure of diphtheria toxin bound to nicotinamide adenine dinucleotide

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Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin

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QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.

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Transition State Structure for the Hydrolysis of NAD Catalyzed by Diphtheria Toxin

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7 January 2021

Simulating enzyme reactions: challenges and perspectives

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Catalytic mechanism of enzymic glycosyl transfer

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A mechanistic perspective on the chemistry of DNA repair glycosylases

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7 January 2021

Kinetic isotope effect characterization of the transition state for oxidized nicotinamide adenine dinucleotide hydrolysis by pertussis toxin.

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Diphtheria toxin catalyzed hydrolysis of NAD(+): molecular dynamics study of enzyme-bound substrate, transition state, and inhibitor

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7 January 2021

NAD hydrolysis: chemical and enzymatic mechanisms

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7 January 2021

Substrate binding and catalysis of ecto-ADP-ribosyltransferase 2.2 from rat

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Identifiers

DOI

10.1002/CMDC.200500061

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11 February 2018

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11 February 2018