Molecular Docking Studies on Phytoconstituent Isolated from Nyctanthes arbortristis Linn.

Background

Nyctanthes arbortristis Linn., popularly referred to as Parijat or Night-flowering Jasmine, has garnered significant attention in traditional medicinal practices owing to its wide-ranging array of phytochemical constituents. The focus of this study lies in the molecular docking investigations conducted on a specific phytoconstituent isolated from this plant.

Materials and Methods

The phytoconstituent was extracted from Nyctanthes arbortristis Linn. through rigorous isolation and purification techniques. Its chemical structure and purity were characterized using state-of-the-art spectroscopic and analytical methods, including UV, 1H NMR, IR, and HPLC. The molecular docking analysis of phytoconstituent with (target) proteins was carried out using Schrodinger (V5.0).

Results and Discussion

Crocetin, a carotenoid compound, was derived from the ethanolic extract of Nyctanthes arbortristis Linn. seeds. In the molecular docking analysis, the binding scores of the compound with the binding sites of PDB ID: 2FGI, 1ERE, 3K23 and 2GHM were -7.956, -8.246, -7.530, and -5.625 kcal/mol, respectively. Conclusion: The isolated chemical, crocetin, has the potential to be an effective anticancer agent, according to computational analyses.