IN SILICO ANALYSIS OF SOME PHYTOCHEMICALS AS POTENTIAL HYPERTHYROIDISM AGENTS TARGETING THYROID HORMONE RECEPTOR ALPHA-1

Abstract

Hyperthyroidism is a common endocrine disorder in which the thyroid gland produces an excess of thyroid hormone. It can cause several symptoms, such as tiredness, poor ability to tolerate cold, and weight gain. In this in-silico research, protein target drugs that have a significant role in treating thyroid disorders, associated with female and male infertility disorders were identified. Previous studies of Rauwolfia serpentina have shown that it contains various classes of alkaloids, flavonoids, demonstrating various health-promoting properties, mainly due to the antihypertensive activities. Moreover, Rauwolfia serpentina leaves have exhibited various other beneficial bioactivities including anti-rheumatoid, pro-thyroid effects, and also epilepsy. In the present study, the phytoconstituents from Rauwolfia serpentina like reserpine, kaempferol, ajmaline, ajmalicine, yohimbine, serpentine, and rescinnamine were subjected to docking by using Chimera and Autodock vina for focusing on binding modes, potential interactions, and specific binding sites and it was found that among different compounds of Rauwolfia serpentina, ajmaline showed the highest and best scoring pose (lowest energy) which was -7.09 Kcal/mol between GLU 350, LYS 357. The compounds were also studied for their interaction with THRA1 protein (PDB ID: 1NAV), crucial for thyroid hormone regulation in our body by using in- silico study In-silico studies revealed that the screened compounds show 2-4 no. of interactions with amino acids of THRA1 protein. From the above results, it is evident that phytochemicals like ajmaline and ajmalicine possess hyperthyroidism potential.