Anticancer, antioxidant, and antimicrobial properties of solvent extract of Lobophora variegata through in vitro and in silico studies with major phytoconstituents

Seaweeds possess a wide range of bioactive compounds which have been play a vital role in production of novel pharmaceutical and nutraceutical products resources. The present study employed in silico molecular docking to characterize the biomedical potential of brown seaweed Lobophora variegata through antibacterial, antibiofilm, antioxidant and anticancer activities. The antibacterial activity of L. variegata extracts was analyzed against Escherichia coli, Enterococcus faecalis, Staphylococcus aureus, and Pseudomonas aeruginosa strains producing biofilms. The antioxidant activity was assessed using (2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)), superoxide, and hydroxyl radical scavenging assays. Further, the anticancer, antibacterial, and antioxidant activities of the bioactive compounds were evaluated through molecular docking using GLIDE ligand docking module and prime MM-GBSA module in the Schrodinger software. The phytochemical analysis of the methanolic extract of L. variegata found more phycocompounds which was confirmed by FT-IR and GC-MS. The significant level of phenol and flavonoid were expressed in methanolic extract of L. variegata. In addition, the potent antioxidant activity of the methanolic extract was efficiently expressed during the free radical scavenging assays of ABTS, hydroxyl, and superoxide denoted as 34.94, 26.64, and 29.86 mg/g, respectively. The antibacterial and biofilm activities of the methanolic extract of L. variegata had significant results. Moreover, the methanolic extract exhibited cytotoxicity against human colon cancer HT-29 cell lines at an inhibitory concentration is 193.65 μg/mL. Through the computational analysis, glyceryl monostearate, 2-palmitoylglycerol, phthalic acid, 2-chloropropyl ethyl ester, phthalic acid, 5-methylhex-2-yl ethyl ester, and l-(+)-ascorbic acid 2,6-dihexadecanoate results as top ranked molecules and shown to be a promising compounds, which were evaluated for anticancer, antioxidant, and antibacterial properties against multi-target proteins. Based on the experimental results, L. variegata could be a valuable marine source for developing novel pharmaceutical applications.