Abstract
Thyroid hormone (TH) plays a crucial role in regulating the metabolism in every cell and all organs in of the human body. TH also control the rate of calorie burning, body weight, and function of the heartbeat. Therefore, the aim of the present study is to investigate the role of phytocompounds from Brassica oleracea var. italic (Broccoli) against irregularities of TH biosynthesis (hyperthyroidism) through in silico molecular modelling. Initially, the genetic network was built with graph theoretical network analysis to find the right target to control excessive TH production. Based on the network analysis, the three-dimensional crystal structure of the mammalian enzyme lactoperoxidase (PDB id: 5ff1) was retrieved from the protein data bank (PDB), and the active site was predicted using BIOVIA Discovery studio. Sixty-three phytocompounds were selected from the IMPPAT database and other literature. Selected sixty-six phytocompounds were docked against lactoperoxidase enzyme and compared with the standard drug methimazole. Based on the docking scores and binding energies, the top three compounds, namely brassicoside (- 10.00 kcal × mol(-1)), 24-methylene-25-methylcholesterol (- 9.50 kcal × mol(-1)), 5-dehydroavenasterol (- 9.40 kcal × mol(-1)) along with standard drug methimazole (- 4.10 kcal × mol(-1)) were selected for further ADMET and molecular dynamics simulation analysis. The top-scored compounds were for their properties such as ADMET, physicochemical and drug-likeness. The molecular dynamics simulation analyses proved the stability of lactoperoxidase-ligand complexes. The intermolecular interaction assessed by the dynamic conditions paved the way to discover the bioactive compounds brassicoside, 24-methylene-25-methylcholesterol, and 5-dehydroavenasterol prevent the excessive production of thyroid hormones. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s40203-023-00180-2.