Chromatographic Fractionation and In Silico Validation of Bioactive Compounds from Cynoglossum zeylanicum (Lehm) for Binding Affinity with Human ER & PR

Abstract

Cynoglossum zeylanicum Lehm belongs to Boraginaceae family, abundantly found in the eastern Himalayan region. It has been traditionally used in the Mishmi tribe of Arunachal Pradesh for women’s reproduction regulation. The present study was intended to determine the phytoconstituents present in the root bark of the plant and their stochastic nature of ligand binding affinity to human estrogen receptors (ERα and ERβ) and progesterone receptor (PR). The plant was collected from Lower Dibang Valley district of Arunachal Pradesh. Methanol was taken as a solvent system for extract preparation. The phytoconstituents present in the plant were studied by GC/MS analysis and further analyzed by molecular docking with hER and hPR. GC/MS result showed a total of 41 compounds, out of which 9 phytocompounds namely Hexadecanoic acid, Octadecanoic acid, Acetyllycopsamine, Chempestorol, Demecolcine, Fumaric acid, Gamma-sitosterol, 5-Hydroxymethylfurfural and Homatropine were selected as ligands for docking studies. Five compounds were found to have a high affinity for ER and PR out of which Demecolcine showed the highest affinity for ERβ (-54.47 kcal/mol) and PR (-56.33 kcal/mol). Our present study is the first-ever report on the crude root bark extract of Cynoglossum zeylanicum which contains compounds that showed binding affinity with ovarian steroid hormones. Isolation and further investigation on the biological effects of these phytocompounds in vivo/in vitro, may lead to new nonsteroidal drugs (herbal medicine) formulation to address problems in female reproductive health with minimal side effect.