title: Effect of antimalarial drug primaquine and its derivatives on the ionization potential of hemoglobin: A QM/MM study.
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.
authors.affiliation: Department of Medicinal Chemistry, School of Pharmacy, University of Mississippi, University, MS 38677 USA.
authors.forename: Haining
authors.initials: H
authors.lastname: Liu
authors.forename: Yuanqing
authors.initials: Y
authors.lastname: Ding
authors.forename: Larry A
authors.initials: LA
authors.lastname: Walker
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Doerksen
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