Issue 8, 2013
From the journal:

MedChemComm

Effect of antimalarialdrugprimaquine and its derivatives on the ionization potential of hemoglobin: a QM/MM study

Haining Liu,a   Yuanqing Ding,b   Larry A. Walkerbc  and  Robert J. Doerksen*a  

* Corresponding authors

a Department of Medicinal Chemistry, School of Pharmacy, University of Mississippi, University, MS 38677, USA
E-mail: rjd@olemiss.edu

b The National Center for Natural Products Research, School of Pharmacy, University of Mississippi, University, MS 38677, USA

c Department of Pharmacology, School of Pharmacy, University of Mississippi, University, MS 38677, USA

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.

Graphical abstract: Effect of antimalarial drug primaquine and its derivatives on the ionization potential of hemoglobin: a QM/MM study

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Article information

DOI
https://doi.org/10.1039/C3MD00045A
Article type
Concise Article
Submitted
12 Feb 2013
Accepted
29 Apr 2013
First published
01 May 2013

Med. Chem. Commun., 2013,4, 1145-1147

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

H. Liu, Y. Ding, L. A. Walker and R. J. Doerksen, Med. Chem. Commun., 2013, 4, 1145 DOI: 10.1039/C3MD00045A

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