Molecular docking approaches of biomolecules extracted from red seaweed Kappaphycus alvarezii against hemolysin protein of bioluminescence disease-causing bacteria Vibrio harveyi

Abstract

Abstract Molecular docking is suited a major approaches in structural biology and computer-assisted drug design against the protein of disease-causative agents. Marine resources are an unmatched reservoir of several natural biological products, which exhibit structural features that have not been found in a terrestrial organism. Herein, it was performed that molecular docking with various compounds/ ligand molecules identified by Gas Chromatography and Mass Spectrometry (GC-MS) analysis from the marine red seaweed Kappaphycus alvarezii extract against the hemolysin protein of bacterial disease-causing shrimp pathogen, Vibrio harveyi. Further, extracts of K. alvarezii were evaluated against V. harveyi infection during Penaeus monodon larviculture. This study correlates with various virulence factors including the hemolysin protein of V. harveyi. Among the compounds docked, an inhibitory effect was observed based on docking scores and found the highest binding affinity/inhibiting activity in Cyclotetracosane. Extract of K. alvarezii at 200 µg mL− 1 showed reductions in the V. harveyi counts that leads to a 29.70% reduction in the cumulative percentage mortality (CPM) caused by postlarvae and during larviculture. Using statistical analysis, significant differences (p < 0.05) were observed in the growth and virulence factors of V. harveyi during shrimp larviculture trials. While considering these findings, it was determined that K. alvarezii extract can be replaced as an alternative bio-agents by protecting against V. harveyi infections and possibly other aquatic pathogenic bacteria in shrimp farming systems.