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Identification of inhibitors based on molecular docking: Thyroid hormone transporter MCT8 as a target.

AIMS
To identify natural inhibitors against MCT8 for Allan-Herndon-Dudley Syndrome.


BACKGROUND
Monocarboxylate transporter 8 (MCT8) is a Thyroid hormone (TH) transporter which is highly expressed in liver and brain. Mutations in the MCT8 gene (SLC16A2) cause a syndrome of psychomotor retardation in humans, known as Allan-Herndon-Dudley syndrome (AHDS). Currently, no treatment is available for AHDS. Therefore, there is a need to discover new inhibitors of MCT8 for treating AHDS.


OBJECTIVE
Considering the importance of natural compounds in drug discovery, this study aimed to identify potential natural inhibitors against MCT8.


METHOD
As Protein-ligand interactions play a key role in structure based drug design, this study screened 24 natural kinase inhibitors and investigated their binding affinity against MCT8 by using molecular docking. The modelled 3D structure of MCT8 docked with 24 compounds using PyRX through Autodock Vina. Drug-likeness studies were made using Swiss ADME and Lipinski's rule of five was performed. TRIAC, Desipramine and Silychristin were used as the positive controls. Binding energies of the selected compounds were compared with that of positive controls.


RESULT
The results showed that Emodin exhibited best binding energy of -8.6 kcal/mol followed by Helenaquinol, Cercosporamide and Resveratrol. Moreover, it was observed that Emodin and Helenaquinol exhibit higher binding energy than the positive controls. Cercosporamide and Resveratrol exhibited higher binding energy than Triac and Desipramine and showed the binding energy similar to Silychristin.


CONCLUSION
This study reveals that these compounds could be promising candidates for further evaluation for AHDS prevention.