Hassan RABAA - Authorea

Hassan RABAA

Professor

The aim of my research in inorganic chemistry and solid state chemistry is the use of quantum mechanical methods of VASP, tight-binding, and ab initio, DFT or TDDFT for the rationalization of the electronic structures of any chosen model. We take specific problems from the experimental literature of chemistry, physics, material and surface science, solve outstanding problems of electronic and geometrical structure and reactivity, make suggestions for synthesis, and construct frameworks of understanding of bonding for the experimental community. The publication list attached contains the achievements of my research activity. My recent research problems are at the end of the following list of publication.

Joined May 2022 · UN, Denton, Tx, USA

Public Documents 1

Modeling Interactions between Trypanothione and Antimony-Oxide Clusters

Hassan RABAA

and 2 more

May 05, 2022

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.