Assessment of antimicrobial activity by LC-HRMS profiling and Molecular Docking of Bioactive Compounds from Dytiscus marginalis, an aquatic coleopteran

Background The rapid rise in antibiotic resistance highlights the need for new antimicrobial agents. Dytiscus marginalis , an aquatic insect consumed in Northeast India, was evaluated for antimicrobial activity. Extracts from five solvents were tested against Pseudomonas aeruginosa, Proteus mirabilis, Enterobacter aerogenes, and Escherichia coli using the disc diffusion method. The methanol extract was further analysed by LC–HRMS, followed by molecular docking against LasR (PDB ID: 2UV0) and Swiss ADME screening for binding affinity, pharmacokinetics and drug-likeness. Results Acidified extracts prepared with polar solvents exhibited strong inhibitory activity against all tested bacterial strains. LC-HRMS profiling revealed 180 bioactive compounds in the methanol extract. Molecular docking demonstrated binding affinities ranging from –3.0 to –10.0 kcal/mol indicating notable interactions between the identified compounds and LasR. Swiss ADME analysis further supported the therapeutic relevance of several compounds. Conclusion The study highlights Dytiscus marginalis as a promising natural source of bioactive molecules with significant antimicrobial potential. These findings justify further investigation to isolate, purify and validate specific compounds for future drug development.