TARGETING CARO BIOFILM GENE OF A. baumannii WITH ESSENTIAL BIOCOMPOUNDS FROM O. sanctum

Background: A. Baumannii is considered to be the most common multi drug resistant pathogen along with other pathogens like Staphylococcus aureus, Enterococcus faecium, Klebsiella pneumoniae, Pseudomonas aeruginosa and Enterobacter spps. Ocimum sanctum also known as Tulasiis put forward for the treatment of diseases like diarrhea, arthritis, malaria, etc., O. sanctum also contains a huge impact on anti-fertility, antispasmodic, anti-cancer, anti-diabetic. The main aim of this current study was to analyze comparatively the interactions between bioactive compounds from Ocimum sanctum and control drug ceftazidime against carO by using the AutoDock program.

Materials and Methods: The crystal structure of carO was modeled using swiss model server with further optimization of the ligands and the proteins. In-silico inhibitory potential of the selected ligands was done using AutoDock 2.0 and was visualized with Accelrys Discovery Studio Visualizer tool with the assessment of the molecular properties of the ligands by molinspiration calculations and further assessment for their drug likeness.

Results: The amino acids of carO binding with benzofuran7-(2,4- dinitrophenoxy)-3-ethoxy2,3-dihydro-2,2-dimethyl scores to be the best inhibitory agent of carO with a docking score of -8.79 Kcal/mol with five hydro- gen bonds respectively. This is followed by carO inhibition by Hexahydro-1,6-dimethyl-4- (1-methylethyl) with a score of –6.88 Kcal/mol again with 2 hydrogen bonds when compared to ceftazidime with, –6.63 Kcal/mol with 3 hydrogen bond interactions. Molinspiration assessments showed zero violations with TPSA values < 140 Å towards the best oral bioavailability.

Conclusion: The molecular docking results have shown the successful binding of bio-active compounds of Ocimum sanctum with the carO gene of multiple drug resistant Acinetobacter baumannii. Targeting the Inhibitors of biofilm forming genes like carO of Acinetobacter baumannii could be widely used in future generations. The preliminary clue obtained from the present investigation alarms for further target based experimental screening of bio active compounds of Ocimum sanctum to combat carO gene of A. baumannii for better selectivity with further experimental validation for the mechanism of action.