Molecular docking and antibacterial activity of Sargassum fusiforme extracts against major coral pathogens

Abstract

The present study evaluates the antibacterial properties of alkaloids and the crude extracts (ethanol, n-hexane and ethyl acetate) from seaweed Sargassum fusiforme against coral pathogens (Photobacterium galatheae, Vibrio harveyi, Bordetella trematum, and Ochrobactrum pseudogrignonese) isolated from coral Porites lutea. To our knowledge, this is the first in vitro assay for such extracts on Porites lutea coral pathogens. Bacterial pathogens have been identified using 16S RNA and BankIt into gene bank and given the accession numbers (OR401000; OR401001; OR401336, and OR400998 respectively). GC-Mass profiling conducted for n-hexane compounds confirmed the presence of thirty-eight molecules, twelve of which have been previously reported for their bioactivity. The results revealed that alkaloids and n-hexane extract demonstrated eminent antibacterial activity compared to the other extracts against the tested coral pathogenic bacteria. Molecular docking was conducted to evaluate the twelve previously mentioned bioactive molecules to get a full understanding of the interaction of those bioactive molecules on vital bacterial proteins (Hemolysin protein (PDB ID: 1XEZ) and Cytoplasmic proteins (PDB ID: 3TZC)). Docked twelve molecules against hemolysin protein (PDB ID: 1XEZ) came exactly in line with the docked result of the same molecules with cytoplasmic proteins (PDB ID: 3TZC), proving the bioactivity of 6-O-Palmitoyl-L-ascorbic acid, 3TMS derivative; Glycerol monostearate, 2TMS derivative and Eicosanoic acid complexes in antibacterial activity action and score higher than reference ligand. Those three compounds will be investigated separately in future in vitro assay soon. Our conclusions align with the study's antibacterial in vitro assay results. The present study reports the novelty of different extracts of S. fusiforme as an antibacterial agent against coral pathogenic bacteria that trigger diseases in Porites lutea.

Keywords: Antibacterial activity; Coral pathogens; Docking analysis; Porites lutea; Sargassum fusiforme; n-hexane.