Virtual Screening of Potent Phytochemicals of Murraya paniculata for Anti-Breast Cancer Activity: Molecular Docking and Dynamics Approaches

The Murraya paniculata (MP) methanolic extracts were subjected to Liquid Chromatography-Mass Spectrometry (LC-MS) analysis, a NO assay for measuring antioxidant activity, and an estimate of significant phytochemicals. When compared to conventional ascorbic acid, the presence of abundant polyphenols, flavonoids, and tannins exhibits good antioxidant activity (50.88 %) (53.87 %). The principal 13 active phytochemicals in the crude extract are further confirmed by the LC/MS analysis. To identify the most powerful phytochemicals, these compounds were molecularly docked on the human estrogen receptor (a target protein for breast cancer). 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-flurourasil (-25.3186 Kcal/mol). We also use molecular dynamics modeling to confirm the protein stability, Root Mean Square Deviation (RMSD), and Root Mean Square Fluctuation (RMSF) of this phytochemical with the target. Finally, we discovered seven phytochemicals with powerful anti-breast cancer properties.