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- W3004407485 endingPage "860" @default.
- W3004407485 startingPage "860" @default.
- W3004407485 abstract "The drug/proton antiporter AcrB, engine of the major efflux pump AcrAB(Z)-TolC of Escherichia coli and other bacteria, is characterized by its impressive ability to transport chemically diverse compounds, conferring a multi-drug resistance (MDR) phenotype. Although hundreds of small molecules are known to be AcrB substrates, only a few co-crystal structures are available to date. Computational methods have been therefore intensively employed to provide structural and dynamical fingerprints related to transport and inhibition of AcrB. In this work, we performed a systematic computational investigation to study the interaction between representative carbapenem antibiotics and AcrB. We focused on the interaction of carbapenems with the so-called distal pocket, a region known for its importance in binding inhibitors and substrates of AcrB. Our findings reveal how the different physico-chemical nature of these antibiotics is reflected on their binding preference for AcrB. The molecular-level information provided here could help design new antibiotics less susceptible to the efflux mechanism." @default.
- W3004407485 created "2020-02-07" @default.
- W3004407485 creator A5000189011 @default.
- W3004407485 creator A5027929641 @default.
- W3004407485 creator A5030274286 @default.
- W3004407485 creator A5033296720 @default.
- W3004407485 creator A5059598818 @default.
- W3004407485 creator A5071867333 @default.
- W3004407485 date "2020-01-29" @default.
- W3004407485 modified "2023-09-27" @default.
- W3004407485 title "Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli" @default.
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