Leishmaniasis is a disease caused by different species of the leishmania parasite, transmitted through the sandfly, within the group of protozoa. According to the World Health Organization, leishmaniasis is one of the most encountered seven tropical diseases. Trypanothione reductase is a vital enzyme for the parasite. This has made Trypanothione reductase a potential target in the treatment of leishmaniasis. The limitations of current therapeutic options and the high cost have increased the motivation for research on the inhibition of Trypanothione reductase. In this study, the structural and electronic properties of the newly synthesized compound methyl 2-(2-oxo-2H-chromen-4-ylamino) benzoate were calculated using DFT/B3LYP and 6-311++G(d,p) basis set. The calculated structural parameters were found to be highly compatible when compared with experimental studies. The crystal packing of the compound was examined through the Hirshfeld surface analysis method. When the potential of the compound to be used as a drug was evaluated using Lipinski criteria, no hindrance to its use in living organisms was found. As the crystal structure of the enzyme was unknown, homology modeling was performed. Finally, in the molecular docking study, the interaction mechanisms of the compound mentioned in the title and the compound clomipramine used as a control in the receptor's active site were examined. The results revealed that the compound mentioned in the title demonstrated a better potential compared to the control compound.
This study was supported by project number (Grant No: 2013FBE013)
Primary Language | English |
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Subjects | Metrology, Applied and Industrial Physics |
Journal Section | Fizik / Physics |
Authors | |
Early Pub Date | February 20, 2024 |
Publication Date | March 1, 2024 |
Submission Date | October 17, 2023 |
Acceptance Date | November 23, 2023 |
Published in Issue | Year 2024 Volume: 14 Issue: 1 |