| Summary: | An in silico approach applying computer-simulated models helps enhance biomedicines by sightseeing the pharmacology of potential therapeutics. Currently, an in silico study combined with in vitro assays investigated the antimicrobial ability of <i>Limoniastrum monopetalum</i> and silver nanoparticles (AgNPs) fabricated by its aid. AgNPs mediated by <i>L. monopetalum</i> were characterized using FTIR, TEM, SEM, and DLS. <i>L. monopetalum</i> metabolites were detected by QTOF–LCMS and assessed using an in silico study for pharmacological properties. The antibacterial ability of an <i>L. monopetalum</i> extract and AgNPs was investigated. PASS Online predictions and the swissADME web server were used for antibacterial activity and potential molecular target metabolites, respectively. Spherical AgNPs with a 68.79 nm average size diameter were obtained. Twelve biomolecules (ferulic acid, trihydroxy-octadecenoic acid, catechin, pinoresinol, gallic acid, myricetin, 6-hydroxyluteolin, 6,7-dihydroxy-5-methoxy 7-O-β-<span style="font-variant: small-caps;">d</span>-glucopyranoside, methyl gallate, isorhamnetin, chlorogenic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-β-<span style="font-variant: small-caps;">l</span>-mannopyranosyl)-β-<span style="font-variant: small-caps;">d</span>-glucopyranoside) were identified. The <i>L. monopetalum</i> extract and AgNPs displayed antibacterial effects. The computational study suggested that <i>L. Monopetalum</i> metabolites could hold promising antibacterial activity with minimal toxicity and an acceptable pharmaceutical profile. The in silico approach indicated that metabolites 8 and 12 have the highest antibacterial activity, and swissADME web server results suggested the CA II enzyme as a potential molecular target for both metabolites. Novel therapeutic agents could be discovered using in silico molecular target prediction combined with in vitro studies. Among <i>L. Monopetalum</i> metabolites, metabolite 12 could serve as a starting point for potential antibacterial treatment for several human bacterial infections.
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