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Computational studies of new potential antimalarial compounds – Stereoelectronic complementarity with the receptor

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Abstract

One of the most important pharmacological mechanisms of antimalarial action is the inhibition of the aggregation of hematin into hemozoin. We present a group of new potential antimalarial molecules for which we have performed a DFT study of their stereoelectronic properties. Additionally, the same calculations were carried out for the two putative drug receptors involved in the referred activity, i.e., hematin μ-oxo dimer and hemozoin. A complementarity between the structural and electronic profiles of the planned molecules and the receptors can be observed. A docking study of the new compounds in relation to the two putative receptors is also presented, providing a correlation with the defined electrostatic complementarity.

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Authors and Affiliations

  1. Centro de Estudos de Química Org^anica, Fitoquímica e Farmacologia da Universidade do Porto – Faculdade de Farmácia, Rua Aníbal Cunha, 164, 4050-047, Porto, Portugal

    César Portela, Carlos M.M. Afonso & Madalena M.M. Pinto

  2. Requimte – Departamento de Química, Faculdade de Ci^encias, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007, Porto, Portugal

    Maria João Ramos

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  1. César Portela
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  2. Carlos M.M. Afonso
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  3. Madalena M.M. Pinto
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Portela, C., Afonso, C.M., Pinto, M.M. et al. Computational studies of new potential antimalarial compounds – Stereoelectronic complementarity with the receptor. J Comput Aided Mol Des 17, 583–595 (2003). https://doi.org/10.1023/B:JCAM.0000005754.24588.a0

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