Modeling interactions between trypanothione and antimony‐oxide clusters

• Published in: International journal of quantum chemistry 2023-03, Vol.123 (6), p.n/a
• Main Authors: Rabaâ, Hassan, Grafov, Andriy, Sundholm, Dage
• Format: Article
• Language: English
• Subjects: Antimony; antimony oxide; Chemistry; Clusters; Density functional theory; hydrogen bonding; Hydrogen bonds; Hydroxyl groups; leishmaniasis; Physical chemistry; Quantum physics; trypanothione
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27056

Interactions of antimony‐oxide clusters with trypanothione have been modeled 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 calculations show that SbV oxide clusters form hydrogen bonds from the hydroxyl groups to the amine and carboxyl groups of the trypanothione. The reaction between trypanothione and the SbV oxide cluster does not break the SS bond of trypanothione, whereas a reaction between trypanothione and an antimony‐oxide cluster containing one SbIII atom may lead to dissociation of the SS bond of the trypanothione suggesting that antimony‐oxide clusters with at least one SbIII atom can destroy trypanothione that is vital for the parasite metabolism. Interactions between antimony‐oxide (SbO) clusters and trypanothione have been studied using density functional theory (DFT) calculations. The calculations show that SbO clusters containing an SbIII atom may destroy trypanothione, which is an essential molecule for the survival of leishmania parasites that are responsible for leishmaniasis. The DFT calculations show that SbVO clusters form strong hydrogen bonds from the hydroxyl groups to the amine and carboxyl groups of trypanothione without affecting its SS bond.