Bioactive screening and molecular docking of phenolics from Stellaria pallida

Stellaria pallida L. (Dumort.) is a species that belongs to the Caryophyllaceae family and has a broad range of secondary metabolites and therapeutic potential. In this study, the aerial parts of Stellaria pallida L. (S. pallida) were extracted by various organic solvents, viz. Chloroform, ethyl acetate, ethanol, and methanol, among others, were analyzed by GC/MS and HPLC-DAD to determine their chemical composition and antimicrobial properties. In addition, an in silico molecular docking analysis by AutoDock Vina was performed to evaluate the potential interactions between the identified phytochemical compounds and selected antimicrobial target proteins. The methanol extract had the maximum total phenolic (58±1.55 mg GAE/g), and the ethanol extract recorded the maximum total values of flavonoid (27.22±0.88 mg QE/g). Phytol, stigmasterol, Neophytadiene, rutin, chlorogenic acid, ferulic acid, apigenin-7-glucoside, and epicatechin were the major chemical compounds detected in the S. pallida plant. Additionally, the methanolic extract of S. pallida possesses more antioxidant activity in both DPPH and H₂O₂ scavenging assays, with IC₅₀ values of 16.24 and 13.54 µg/mL, respectively, compared to other solvent extracts. The antimicrobial evaluation using the agar well diffusion method further confirmed the superior efficacy of the methanolic extract, showing the lowest MIC values against C. albicans (6.25 mg/mL), followed in order by S. aureus and B. subtilis (12.5 mg/mL), while E. coli and K. pneumoniae required higher concentrations (25 mg/mL). Furthermore, molecular docking results revealed strong binding affinities of several identified compounds, particularly rutin and chlorogenic acid, with key antimicrobial target proteins, supporting the observed biological activities. These findings highlight the methanolic extract of S. pallida as a reliable source of natural antioxidants and broad-spectrum antimicrobial activity, in addition to its utility against numerous infectious diseases.