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In-silico Screening of Gold-Based Compounds as Potential Non Competitive Inhibitors for Human Mitochondrial Thioredoxin Reductase

Nohad A Al Omari, Mahmood H Jasim and Mohanad A Al Fahad

Background: Thioredoxin reductase is an important enzyme in antioxidant defense and regulation of cell function, its inhibition has cytotoxic effects.

Aim: To predict if; there is correlation between the already in vitro cytotoxic studied Au (III) complexes & their docking studies

Material & Method: The enzyme in complex with a potential inhibitor will be downloaded from the Protein Data Bank (PDB). The inhibitory binding site of the enzyme will be defined as the 8 A°- sphere of residues surrounding the inhibitor. Four gold-based compounds along with cisplatin and XAN were then docked into the defined site and their poses inside the active site were analyzed.

Results: These compounds have already shown in vitro activity against the Hep-2 cell line and this cytotoxicity compared with the results generated by the computer

Conclusion: Computer aided drug design is excellent & modern tool to correlate between the structures & inhibition properties of Au (III) complexes.