3D-Pharmacophore and Molecular Docking Studies for AcrAB-TolC Efflux Pump Potential Inhibitors from DrugBank and Traditional Chinese Medical Database

Background: Due to the widespread resistance several antibiotics, AcrAB-TolC tripartite efflux pump is primary multi-drug system of Escherichia coli. One most promising treatments since discovery inhibitors combination them with antibiotics.
 AIM: Based on inhibitor database and structure AcrB, research was created virtual screening models prediction capabilities for inhibitory effects candidates from DrugBank Traditional Chinese Medical databank.
 Methods: The pharmacophore were developed by MOE 2015.10 software using a 119 discovered in 12 publications belonged different structural classes. binding site found AcrB protein (PDB: 4DX7) LeadIT 2.0.2 that corresponds hydrophobic trap proximal pocket.
 Results: potential which satisfied model had docking scores under -20 kJ.mol-1 have been established. In which, TCM_20290, DB00303, DB04642, DB08116, TCM_29530, 2,5-dimethyl-3-O-D-glucopyranosyl-naphthol best -32.76, -26.59, -26.14, -25.62, -24.88, -22.82 kJ.mol-1, respectively.
 Conclusions: After screening, result obtained six compounds may be can used additional studies. future, further vitro vivo should required confirm these compounds. ongoing battle against antibiotic shows promise finding initiators obstruct AcrAB–TolC multidrug pumps.
 
 Keywords: AcrAB-TolC, inhibitors, coli, pharmacophore, molecular docking.