HR-LCMS based phytochemical analysis and anticancer activity of Triumfetta rhomboidea with molecular docking approach

Abstract

With an estimated 10 million fatalities in 2020, cancer appears to be the leading reason of mortality in the 21st century. Today, the pillars of cancer treatment include surgery, radiation, and chemotherapy. Unfortunately, due to the significant adverse effects, the therapeutic effect is limited. As a consequence, one of the major study priorities of scientists is to find low-toxicity natural medicines. high resolution-liquid chromatography-mass spectrometry analysis was used to identify 15 metabolites of the traditional drug Triumfetta rhomboidea. The (3-[4,5-dimethylthiazol-2-yl]-2,5 diphenyl tetrazolium bromide) test was employed to examine the cytotoxic potential of the T. rhomboidea on the MCF 7 cell line. This confirms both n-hexane and ethyl acetate fraction exhibits strong anticancer activity in MCF 7 cell lines. To determine the ligands binding affinities to the epidermal growth factor receptor (EGFR) and vascular endothelial growth factor (VEGFR) receptors, we docked the phytochemicals. Among the examined phytochemicals, annofoline, caffeine, procyanidin b6, luteolin, robinetinidol, 8-hydroxy-1-methoxy-3-methylanthraquinone, myricetin, and jaceidin has shown increased binding energies and affinities for the target receptors. Strong contacts and good inhibitory activity were observed in the targeted proteins in the molecular docking investigation, which had a lower docking score value. The suppression of EGFR and VEGFR by the test substances offers the possibility of their usage in anticancer medications. A solid foundation for further research into their anticancer activities is provided by this in silico work. The findings of this study imply that T. rhomboidea has undeniable medicinal significance and that it has to be further investigated to identify bioactive substances that can be used to treat various ailments.