Medicinal Plants - International Journal of Phytomedicines and Related Industries

This research seeks to identify a potent inhibitor and effective treatment for Huntington disease by in-silico screening a curated dataset of 3952 phytochemicals from 300 different medicinal plants against the therapeutic target “G protein-coupled receptor 52 (GPR52)”. An autosomal dominant disorder known as Huntington’s disease (HD) causes a progressive decline in cognitive, physical, and mental capacities. HD is caused by a mutation that results in the creation of mutant Huntingtin protein (mHTT) and an expansion of the trinucleotide CAG repeat. Therefore, GPR52 was selected as the target protein for homology modeling and docking investigation. Phytochemicals from 300 medicinal plants were retrieved from Dr. Duke’s Phytochemical and Ethnobotanical Databases and were screened for in-silico bioactivity using AutoDock Vina wizard (PyRx 0.8), Two phytochemicals oolonghomobisflavan B and sequoiaflavone, found primarily in the plants Camellia sinensis and Taxus baccata, respectively–showed the greatest binding affinity with the target protein among the 3952 phytochemicals. Oolonghomobisflavan B and sequoiaflavan both showed a strong affinity for -12.9 Kcal/mol and -12.5 Kcal/mol, respectively. The study highlights the significance of natural product-based therapy approaches by suggesting that oolonghomobisflavan B and sequoiaflavone may act as treatment option towards HD.