A New Saponin From Tridax procumbens L.: In Vitro and In Silico Studies Reveal Broad Spectrum of Bioactivities

A new triterpenoid saponin designated as Sigmastane, 5(6), 9(11), 22(23), E, triene‐3‐O‐β‐glycoside, along with a mixture of known compounds, was isolated from the aerial part of the methanol extract of Tridax procumbens L. The structure of the compound was elucidated through one and two‐dimensional nuclear magnetic resonance and high‐resolution electrospray ionization mass spectrometry. The in vitro cytotoxic potential of the isolated compound was evaluated against two human cancer cell lines, MCF‐7 and MDA‐MB‐249, using doxorubicin as a standard. The saponin displayed strong cytotoxic effects across both tested cell lines (MCF‐7 and MDA‐MB‐249 cell lines, yielding half‐maximal inhibitory concentration (IC 50 ) values of 6.55 and 3.96 µg/mL, respectively). Additionally, the antioxidant activity of the compound was evaluated using the DPPH assay, resulting in an IC 50 value of 1.46 µg/mL. In‐vitro antibacterial activity showed significant minimum inhibitory concentration (MIC) at 62.5 and 250 µg/mL against Pseudomonas aeruginosa and Staphylococcus aureus , respectively. The compound showed activity against Mycobacterium tuberculosis (vaccine strain, H37RV strain) with MIC = 50 µg/mL. The molecular docking study for P. aeruginosa and breast cancer cell lines targeted proteins of 1a exhibited a binding energy range of −10.1 to −7.4 kcal/mol. These isolated saponins may serve as promising drug candidates for future research and the development in the pharmaceutical industry.