Pergularia tomentosa L. (P. tomentosa) has been largely used in Tunisian
folk medicine as remedies against
skin diseases,
asthma, and
bronchitis. The main objectives of this study were to identify
phytochemical compounds that have
antioxidant and antimicrobial properties from the stem, leaves, and fruit crude methanolic extracts of P. tomentosa, and to search for
tyrosyl-tRNA synthetase (TyrRS), topoisomerase type IIA, and Candidapepsin-1 (SAP1)
enzyme inhibitors through molecular docking study.
Phytochemical quantification revealed that fruit and leaves extracts displayed the highest total
flavonoids (582 mg QE/g Ex; 219 mg QE/g Ex) and
tannins content (375 mg TAE/g Ex; 216 mg TAE/g Ex), also exhibiting significant scavenging activity to decrease
free radicals for
ABTS, DPPH, β-
carotene, and FRAP assay with IC50 values (> 1 mg/mL). Additionally, promising antimicrobial activities towards different organs have been observed against several bacteria and Candida strains. From the liquid chromatography-mass spectrometry (LC-MS) analysis, five polyphenolic compounds, namely
digitoxigenin,
digitonin glycoside and calactina in the leaves,
kaempferol in the fruit, and
calotropagenin in the stems, were identified. They were also analyzed for their drug likeliness, based on computational methods. Molecular docking study affirmed that the binding affinity of calactin and
actodigin to the active site of TyrRS, topoisomerase type IIA, and SAP1 target virulence
proteins was the highest among the examined dominant compounds. Therefore, this study indicated that P. tomentosa methanolic extracts displayed great potential to become a potent
antimicrobial agent and might be a promising source for therapeutic and nutritional functions. These phytocompounds could be further promoted as a candidate for drug discovery and development.