Molecular docking of secondary metabolites of marine macroalgae Sargassum vulgare against exotoxin A

Abstract

Abstract Sargassum is described as possessing biological metabolites that have immuno-modulatory, analgesic, antioxidant, neuroprotective, anti-bacterial, anti-inflammatory, anti-tumor, and anti-viral activities. The purpose of this study was to discover the antibacterial activity of the secondary metabolites of Sargassum vulgare by in silico approach. S. vulgare samples were collected from the coastal zone of Boushehr, Persian Gulf. Species identification was performed by morphological and molecular tests. The ethanolic and methanolic extracts of S. vulgare were subjected to GC-MS. The metabolites obtained from GC-MS were chosen as ligands to react with the protein receptor in molecular docking analysis using the PyRx software. Then nine top ligands with high binding affinity and acceptable interactions were evaluated for physicochemical, pharmacokinetic, and drug-likeness properties with the SwissADME web server. GC-MS analysis revealed the presence of 28 secondary metabolites: 16 ethanolic and 12 methanolic compounds. A docking study of these bioactive compounds showed their binding affinity and ability to react with the exotoxin A of Pseudomonas aeruginosa and according to the ADME results, two compounds Dioctyl Benzene-1, 2-Dicarboxylate and Bis (6-Methylheptyl) Benzene-1, 2-Dicarboxylate were showed the better properties for drug targeting. Accordingly, this study will help to explore the potential of S. vulgare metabolites as drug compounds for the control of Pseudomonas infections.