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Modeling Interactions between Trypanothione and Antimony-Oxide Clusters
  • Hassan RABAA,
  • Andriy Grafov,
  • Dage Sundholm
Hassan RABAA
University Ibn TOFAIL
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Andriy Grafov
University of Helsinki
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Dage Sundholm
University of Helsinki
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Abstract

Interactions of antimony-oxide clusters with trypanothione have been modelled to understand their inhibitory activity against leishmaniasis. Trypanothione is essential for the survival of leishmania parasites because it is responsible for maintaining their cellular thiol-disulfide redox regulation. Density functional theory (DFT) calculations show that the SbV oxide clusters form hydrogen bonds from the oxygens to the amine and carboxyl group of the trypanothione. The reaction between trypanothione and the SbV oxide cluster does not break the S-S bond of trypanothione, whereas the reaction with antimony-oxide clusters containing at least one SbIII atom leads to dissociation of the S-S bond of both the oxidized and the reduced form of trypanothione suggesting that antimony-oxide clusters with at least one SbIII atom may destroy trypanothione that is vital for the parasite metabolism.
03 May 2022Submitted to International Journal of Quantum Chemistry
05 May 2022Assigned to Editor
05 May 2022Submission Checks Completed
20 Jun 2022Reviewer(s) Assigned
11 Jul 2022Review(s) Completed, Editorial Evaluation Pending
11 Jul 2022Editorial Decision: Revise Major