ANTI-BIOFILM EFFICACY OF O. sanctum ESSENTIAL OIL COMPOUNDS AGAINST KPSMT GENE OF A. baumannii - AN in-silico APPROACH

Introduction: Acinetobacter strains are considered as prior nosocomial pathogens. The anti-biofilm effect of O. sanctum essential oil compounds against Kpsmt was assessed using bioinformatics tools and databases.

Materials and Methods: In-silico docking of the Kpsmt gene and selected ligand structures from O. sanctum essential oils was carried out. Molinspiration results were done to assess the properties of drug-likeness of the selected bio-compounds. Final auto dock was performed to evaluate the drug-ligand interactions and was assessed based on the number of hydrogen bonds and the binding energies of the selected ligands.

Results: The finding of the study signifies benzofurans as the promising drug from O. sanctum essential oils to target the Kpsmt gene. Benzofuran was found to have greater hydrogen bonds and lower binding energy when compared with control drug ceftazidime.

Conclusion: Computational molecular docking could be used as an effective supporting tool for the drug development process. However it requires further experimental validation for novel drug design and discovery in near future.