Molecular Docking of Secondary Metabolites of Marine Macroalgae Sargassum vulgare Against Exotoxin A

Sargassum is described as possessing biological metabolites that exhibit a range of activities including immuno-modulatory, analgesic, antioxidant, neuroprotective, anti-bacterial, anti-inflammatory, anti-tumor, and anti-viral activities to discover the antibacterial activity of the secondary metabolites of Sargassum vulgare by in silico approach. Samples were collected from the coastal zone of Boushehr, Persian Gulf. Species identification was performed by morphological and molecular analyses. The ethanolic and methanolic extracts of S. vulgare were subjected to GC-MS. The metabolites identified through GC-MS analysis were selected as ligands for interaction with the protein receptor in a molecular docking study using the PyRx software. Subsequently, nine ligands exhibiting high bind affinity and favorable interactions were assessed for their physicochemical, pharmacokinetic, and drug-likeness properties via the SwissADME web server. GC-MS analysis identified the presence total of 28 secondary metabolites comprising 16 ethanolic and 12 methanolic compounds. A docking study of these bioactive compounds showed their binding affinity and reactivity with the exotoxin A of Pseudomonas aeruginosa. Based on the ADME results, two compounds, Dioctyl Benzene-1, 2-Dicarboxylate, and Bis (6-Methylheptyl) Benzene-1, 2-Dicarboxylate, exhibited superior properties for drug targeting. The results suggested that the majority of compounds derived from S. vulgare extracts were effectively docked at the active site of exotoxin A of P.aeruginosa, Therefore, S. vulgare may serve as a sources of phytochemical metabolites with antibacterial properties, potentially mitigating the adverse effects associated with synthetic drugs. Further exploration into clinical applications is warranted.