Murraya paniculata for anti-breast cancer activity- A Molecular docking and dynamics simulation approaches

The Murraya paniculata ’s methanolic extracts were subjected to LC/MS analysis, a NO assay for measuring antioxidant activity, and an estimate of significant phytochemicals. Compared to the conventional ascorbic acid, abundant polyphenols, flavonoids, and tannins exhibit good antioxidant activity (50.88 % ) (53.87 % ). The LC/MS analysis further confirms the principal 13 active phytochemicals in the crude extract. These compounds were molecularly docked on the human estrogen receptor (a target protein for breast cancer) to identify the most powerful phytochemicals. In this investigation, the 5,7-Dimethoxy-8-(2-oxo-3-methylbutyl) coumarin exhibits good drug-like qualities and a greater binding interaction (-30.3502 Kcal/mol) than the conventional 5-fluorouracil (-25.3186 Kcal/mol). We also use molecular dynamics modeling to confirm this phytochemical’s protein stability, RMSD, and RMSF with the target. Finally, we discovered seven phytochemicals with powerful anti-breast cancer properties.