• In silico molecular docking of plant-derived metabolites against BfmR of Acinetobacter baumannii
  • Zahra Shokouhi,1,*
    1. Microbial Technology and Products Research Center, University of Tehran, Tehran, Iran


  • Introduction: Acinetobacter baumannii is a multidrug resistant opportunistic pathogen, responsible for respiratory infection, pneumonia, and urinary tract infections. BfmR(RstA) is a 30.06 KDa protein, and a response regulator in a two-component signal transduction system (TCS). As a result, BfmR is a major controller of A. baumannii biofilm formation and an intriguing antimicrobial target. The high-resolution crystal structure of BfmR (PDB:5E3J) is known which provides a great opportunity for computational screening of probable inhibitors. Previous reports suggest the use of 20 potential plant metabolites with antibacterial properties against OmpA, CarO, DcaP, OmpW, and PBP proteins of Acinetobacter baumannii. Here, these metabolites were docked against BmfR using PyRX software.
  • Methods: The methodology for the identification of novel drug candidates against A. baumannii is demonstrated below. • Refinement and quality assessment of BfmR protein. • Enlistment and collection of phytometabolite structures. • Transformation of the 3D structure of selected metabolites into PDB. • Analyzing the binding affinity of selected metabolites using PyRX software. • Toxicity analysis
  • Results: Among these phytocompounds, Corilagin, Epigallocatechin gallate (EGCG), Epsilon-Viniferin, Berberine, Cucurmin, and Ellagic Acid reached the binding affinity (kcal/mol) equal to -9, -8.3, -7.7, -7.5, -7.5- and -7.5 respectively. The selected hits were further analyzed for toxicity assessment using ProTox-II webserver. PROTOX prediction indicated LD50 of Epigallocatechin gallate is 1000 mg/kg with toxicity class 4. Interestingly no hepatotoxicity, cytotoxicity, carcinogenicity, mutagenicity, or immunotoxicity were found by PROTOX as well.
  • Conclusion: Results suggested that Epigallocatechin gallate is a lead compound and can serve as a new drug to inhibit BfmR. To validate their inhibitory effect, EGCG can therefore be further characterized experimentally.
  • Keywords: Acinetobacter baumannii, BfmR, Molecular Docking, drug discovery