Research Information System
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol.43, no.18, pp.10751-10762, 2025 (SCI-Expanded, Scopus)
Hertia cheirifolia L. leaves have a long history of traditional use in treating hemorrhoids, diarrhea, rheumatic discomfort, and stomachaches. The aerial part of this plant is extracted using hexane after hydroalcoholic maceration. Analysis of the crude extract by GC-MS revealed the presence of 34 compounds, which were further investigated using in silico techniques. Notably, ligularenolide demonstrated promising cytotoxicity profiles without any indication of carcinogenic activity or cardiovascular risks. In contrast, other compounds exhibited moderate enzyme inhibition alongside notable levels of toxicity. Interestingly, our dynamic studies highlighted the stability of the ligularenolide-human pancreatic lipase (HPL) complex, showcasing its potential as an anti-obesity agent. Importantly, ligularenolide exhibited significant inhibition of HPL, (Predicted biological activities 1115 PBA) compared to orlistat, as confirmed by PASS predictions and docking results. These findings underscore the potential of Hertia cheirifolia L. extract as a natural source of anti-obesity agents, warranting further investigation into its therapeutic applications.