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Updated: May 8, 2025
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Ab-initio Molecular Dynamics and Density Functional Theory Study of Amodiaquine Analogues as Potential Inhibitors of
Pélagie Manwal A Mekoung1,2,3, Kevin A Lobb4,5, Ibrahim N Mbouombouo3,6
1Department of Inorganic Chemistry, Faculty of Science, University of Yaoundé I, P.O. Box 812 Yaoundé, Cameroon.
Introduction:
Prevention of the formation of β-haematin is the target of several existing antimalarials drugs, most notably chloroquine. This target is therefore attractive for the development of new molecules with antimalarial potential.
Methods:
In this study, we have used a combination of ab-initio molecular dynamics and density functional tight-binding to examine the possible interaction mechanisms between five amodiaquine analogues and four conformations of haematin. Reactivity and stability of these complexes were investigated using bond length (Fe-N and Fe-O), energies (HOMO- LUMO) and molecular dynamics.
Results:
Results revealed a good interaction between haem and the compounds, stable geometries of complexes.
Conclusion:
The findings from this study are valuable because they can aid the design and understanding of new therapeutic molecules that could be used to treat drug-resistant malaria, a global threat of today.
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