Computational approaches to the in vitro antibacterial activity of Allium hirtifolium Boiss against gentamicin-resistant Escherichia coli: focus on ribosome recycling factor

摘要

AbstractPersian shallot,Allium hirtifoliumBoiss. (AH), is an Iranian native medicinal plant belongs to Alliaceae family. Here, we investigated in vitro antibacterial activity of hydro-alcoholic extract derived from bulbs of AH. We also employed in silico molecular docking to decipher mechanisms of its antibacterial effects. Minimum inhibitory concentrations (MIC) and minimum bactericidal concentration (MBC) againstE. coliATCC 25922 were determined. Molecular docking was performed for major phytochemicals of AH against ribosome recycling factor (RRF).E. coliATCC 25922 was gentamicin-resistant while AH showed MIC (42?±?18?μg/ml) and MBC (106?±?36?μg/ml) againstE. coli. In silico results reported all phytochemicals of AH shown acceptable negative binding affinity (kcal/mol) with RRF. In essence, the binding affinities of alliogenin (?11.6), gitogenin (?11.6), kaempferol (?10.2), linoleic acid (?8.4), oleic acid (?8.0), palmitic acid (?7.4), palmitoleic acid (?8.4), quercetin (?10.8), and shallomin (?13.4) with RRF were comparable to that of gentamicin (?12.6). In sum, hydro-alcoholic extract of bulbs of AH could be considered as a commercial phytobiotics if in-depth antibacterial assays employed in future studies. More interestingly, shallomin showed more promising binding affinity with RRF and can be considered as lead molecule for future drug discovery.