Computational Insights and In Vitro Validation of Antibacterial Potential of Shikimate Pathway-Derived Phenolic Acids as NorA Efflux Pump Inhibitors.

ABSTRACT: The expression of the efflux pump systems is the most important mechanism of antibiotic resistance in bacteria, as it contributes to reduced concentration and the subsequent inactivity of administered antibiotics. NorA is one of the most studied antibacterial targets used as a model for efflux-mediated resistance. The present study evaluated shikimate pathway-derived phenolic acids against NorA (PDB ID: 1PW4) as a druggable target in antibacterial therapy using in silico modelling and in vitro methods. Of the 22 compounds evaluated, sinapic acid (-9.0 kcal/mol) and p-coumaric acid (-6.3 kcal/mol) had the best and most prominent affinity for NorA relative to ciprofloxacin, a reference standard (-4.9 kcal/mol). A further probe into the structural stability and flexibility of the resulting No

SUBMITTER: Singh K 

PROVIDER: S-EPMC9031328 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature