Literature DB >> 23914290

Effect of antimalarial drug primaquine and its derivatives on the ionization potential of hemoglobin: A QM/MM study.

Haining Liu1, Yuanqing Ding, Larry A Walker, Robert J Doerksen.   

Abstract

We used quantum mechanics/molecular mechanics calculations to test if antimalarial primaquine (PQ) and its derivatives aid the conversion of hemoglobin to methemoglobin by binding to hemoglobin and merely lowering hemoglobin's ionization potential (IP). Our results showed that PQ and its derivatives do not significantly lower the hemoglobin IP, disproving the hypothesis.

Entities:  

Year:  2013        PMID： 23914290      PMCID： PMC3728702          DOI： 10.1039/C3MD00045A

Source DB:  PubMed          Journal:  Medchemcomm        ISSN： 2040-2503            Impact factor:   3.597


  21 in total

Review 1.  Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.

Authors:  Bernard Meunier; Samuël P de Visser; Sason Shaik
Journal:  Chem Rev       Date:  2004-09       Impact factor: 60.622

Review 2.  Road towards new antimalarials - overview of the strategies and their chemical progress.

Authors:  Tao Wu; Advait S Nagle; Arnab K Chatterjee
Journal:  Curr Med Chem       Date:  2011       Impact factor: 4.530

Review 3.  P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.

Authors:  Sason Shaik; Shimrit Cohen; Yong Wang; Hui Chen; Devesh Kumar; Walter Thiel
Journal:  Chem Rev       Date:  2010-02-10       Impact factor: 60.622

Review 4.  Plasmodium vivax treatments: what are we looking for?

Authors:  Ric N Price; Nicholas M Douglas; Nicholas M Anstey; Lorenz von Seidlein
Journal:  Curr Opin Infect Dis       Date:  2011-12       Impact factor: 4.915

5.  Glutathione reductase-catalyzed cascade of redox reactions to bioactivate potent antimalarial 1,4-naphthoquinones--a new strategy to combat malarial parasites.

Authors:  Tobias Müller; Laure Johann; Beate Jannack; Margit Brückner; Don Antoine Lanfranchi; Holger Bauer; Cecilia Sanchez; Vanessa Yardley; Christiane Deregnaucourt; Joseph Schrével; Michael Lanzer; R Heiner Schirmer; Elisabeth Davioud-Charvet
Journal:  J Am Chem Soc       Date:  2011-07-12       Impact factor: 15.419

6.  Antimalarial activity of novel 5-aryl-8-aminoquinoline derivatives.

Authors:  Hiroaki Shiraki; Michael P Kozar; Victor Melendez; Thomas H Hudson; Colin Ohrt; Alan J Magill; Ai J Lin
Journal:  J Med Chem       Date:  2010-12-08       Impact factor: 7.446

7.  Oxidative activity of primaquine metabolites on rat erythrocytes in vitro and in vivo.

Authors:  J Vásquez-Vivar; O Augusto
Journal:  Biochem Pharmacol       Date:  1994-01-20       Impact factor: 5.858

8.  Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Authors:  Daria Khvostichenko; Andrew Choi; Roman Boulatov
Journal:  J Phys Chem A       Date:  2008-03-19       Impact factor: 2.781

Review 9.  Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states.

Authors:  Sason Shaik; Hajime Hirao; Devesh Kumar
Journal:  Acc Chem Res       Date:  2007-05-09       Impact factor: 22.384

Review 10.  Primaquine revisited six decades after its discovery.

Authors:  Nuno Vale; Rui Moreira; Paula Gomes
Journal:  Eur J Med Chem       Date:  2008-09-11       Impact factor: 6.514
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  3 in total

1.  Tafenoquine: A Step toward Malaria Elimination.

Authors:  Kuan-Yi Lu; Emily R Derbyshire
Journal:  Biochemistry       Date:  2020-02-24       Impact factor: 3.162

2.  Hydroxylated derivatives of NPC1161: theoretical insights into their potential toxicity and the feasibility and regioselectivity of their formation.

Authors:  Yuanqing Ding; Haining Liu; N P Dhammika Nanayakkara; Ikhlas A Khan; Babu L Tekwani; Larry A Walker; Robert J Doerksen
Journal:  J Phys Chem A       Date:  2014-07-11       Impact factor: 2.781

3.  Computational Study on the Effect of Exocyclic Substituents on the Ionization Potential of Primaquine: Insights into the Design of Primaquine-Based Antimalarial Drugs with Less Methemoglobin Generation.

Authors:  Haining Liu; Yuanqing Ding; Larry A Walker; Robert J Doerksen
Journal:  Chem Res Toxicol       Date:  2015-01-27       Impact factor: 3.739
  3 in total

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