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Thus, hispidin is a more potent irreversible TPO inhibitor then propylthiouracil anti-thyroid drug. Its inhibition mechanism is well described through this work for the first time; which suggests is used as an anti-thyroid drug to treat hyperthyroidism. Furthermore, the studied phenolic compounds (Hispidin and Gallic acid) and one alkaloid (Harmine) are non-toxic, that bind to the receptor-binding site and catalytic dyad of peroxidases were identified from the predictive ADMET and Lipinski filter analysis. Communicated by Ramaswamy H. S
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