and antiproliferative potential of isolated flavonoids constitutes from .

Cancer is one of the most demanding domains for innovative, effective, safe, and affordable therapeutically active chemicals. The main aim of this study is to research new phytochemicals with anticancer activity. The current experiment identified and analyzed six compounds for anti-cancer potential supported by molecular simulation studies. The defatted methanolic extract underwent column chromatography, resulting in the isolation of six flavonoids. These include 3,5,7,4'-tetrahydroxy-flavanone (), naringenin (), 3,5,4'-trihydroxy-7-methoxy-flavanone (), sakuranetin (), spinacetin (), and patuletin (). The isolated compounds () were assessed for anti-cancer activity against various cell lines such as HepG2 (hepatoma G2), A498 (kidney), NCI-H226 (lungs), and MDR2780AD (human ovarian). The maximum antiproliferative effect was against HepG2 and MDR2780AD. When compounds , , and were compared to a standard anti-cancer medicine (paclitaxel) with an IC of 7.32, it was shown that compounds , , and exhibited significant activity against HepG2 with IC values of 14.65, 20.87, and 27.09 µM, respectively. All tested compounds showed an IC of less than 1 µM and had notable effects against MDR2780 AD cell lines. Compound exhibited notable potency against the HepG2, A498, and MDR2780AD cell lines, among the six compounds that were evaluated. In contrast, compound demonstrated the most pronounced impact on the NCI-H226 cell line. Docking investigations were performed using tubulin as the specific target concerning PDB ID 4O2B. The six compounds under investigation interact hydrophobically and hydrophilically with tubulin-binding site amino acid residues.