Drug Ligand Interaction Between A.Baumannii Ptk Gene With The Bio-Active Compounds From The A.Indica


  • Karthik.V, Dr. Smiline Girija. A.S, Mrs.Shoba Gunasekaran, Dr.J.Vijayashree Priyadharsini J


Antimicrobial agents, ptk, Azadirachta indica, Acinetobacter baumannii, biofilm.


Background:  Over a period of time, there is an enormous increase in antibiotic resistance among bacteria due to evolution, adaptation, and overuse of synthetic drugs against them. Hence, there is always a need of developing potent antimicrobial drugs against them, and due to huge plant diversity and phytochemicals possessing secondary metabolites having antimicrobial activity, it can be a great alternative for synthetic drugs.The main aim of this current study was to analyze comparatively the interactions between bioactive compounds from Azadirachta indica  and control drug ceftazidime by using the AutoDock program.

Materials and methods: The crystal structure of the structure of ptk was modeled using swissmodel server with further optimization of both the protein and ligands. In-silico inhibitory potential of the selected ligands against ptk was done by 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 PTK binding with tyramine and Dehydrodiisoeugenol scored a promising inhibitory effect against PTK with a binding energy of -8.97 kcal/mol and -7.1 kcal/mol with 6 and 4 hydrogen bond interactions respectively when compared to ceftazidime with, –7.85 Kcal/mol with 11 hydrogen bond interactions.. Molinspiration assessments showed zero violations with TPSA values < 140 Å towards the best oral bioavailability.

Conclusion: Targeting the Inhibitors of biofilm forming genes like ptk of Acinetobacter baumannii had re-established the interest in recent years. The molecular docking results has shown the Successful inhibitory effect of bio active compounds of Azadirachta indica against the ptk gene of multiple drug resistant Acinetobacter baumannii. We hope the comprehensive structural understanding, binding modes and the vital factors affecting the binding free energies gotten from the present computational studies will provide valuable insights for future rational structure-based design of novel and potent inhibitors.