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Issue 8, 2013
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Effect of antimalarial drug primaquine and its derivatives on the ionization potential of hemoglobin: a QM/MM study

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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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Publication details

The article was received on 12 Feb 2013, accepted on 29 Apr 2013 and first published on 01 May 2013


Article type: Concise Article
DOI: 10.1039/C3MD00045A
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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