Matches in SemOpenAlex for { <https://semopenalex.org/work/W2584031150> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W2584031150 abstract "Nowadays, multidrug resistance in Gram-negative bacteria is a major issue for public health. The efflux pumps of the resistance nodulation division (RND) family contribute largely to this phenomenon. A well-known example is represented by the AcrAB-TolC efflux system of E. coli, in which the inner membrane translocase AcrB is the main responsible for the uptake and extrusion of different substrates. Due to the limited availability of crystallographic structures of AcrB-substrate complexes, computational methods represent an alternative approach to elucidate the nature of interactions between diverse antimicrobial compounds and the efflux protein. Here, two antibiotics known for their different affinity for the efflux pump in P. aeruginosa, namely meropenem and imipenem (respectively, strongly and poorly affected by MexB, the homologous of AcrB in P. aeruginosa), were chosen for this study. A similar behaviour for the two antibiotics has not been yet reported in the literature for the AcrB of E. coli.In this study we first performed a preliminary docking investigation using ensemble of conformations extracted from molecular dynamics simulations of both ligands and AcrB structures. The top poses of ligands were selected as initial conformations for molecular dynamics simulations. Results from MD simulations evidence a larger propensity of meropenem than imipenem to bind to the putative affinity sites of AcrB, in analogy to what observed for MexB. Moreover, a detailed analysis of the molecular interactions of the two compounds with AcrB allowed identifying the key residues involved in the extrusion/retention processes. Our results provide information that could help in designing new antibiotics less likely to be extruded by RND efflux pumps, as well as inhibitors more effective in blocking the whole efflux process." @default.
- W2584031150 created "2017-02-10" @default.
- W2584031150 creator A5000189011 @default.
- W2584031150 creator A5030274286 @default.
- W2584031150 creator A5033296720 @default.
- W2584031150 creator A5059598818 @default.
- W2584031150 date "2017-02-01" @default.
- W2584031150 modified "2023-09-27" @default.
- W2584031150 title "Computational Study of the Interaction between Antimicrobial Compounds and Efflux Systems of Gram-Negative Bacteria" @default.
- W2584031150 doi "https://doi.org/10.1016/j.bpj.2016.11.1484" @default.
- W2584031150 hasPublicationYear "2017" @default.
- W2584031150 type Work @default.
- W2584031150 sameAs 2584031150 @default.
- W2584031150 citedByCount "0" @default.
- W2584031150 crossrefType "journal-article" @default.
- W2584031150 hasAuthorship W2584031150A5000189011 @default.
- W2584031150 hasAuthorship W2584031150A5030274286 @default.
- W2584031150 hasAuthorship W2584031150A5033296720 @default.
- W2584031150 hasAuthorship W2584031150A5059598818 @default.
- W2584031150 hasBestOaLocation W25840311501 @default.
- W2584031150 hasConcept C104317684 @default.
- W2584031150 hasConcept C113035283 @default.
- W2584031150 hasConcept C138626823 @default.
- W2584031150 hasConcept C159110408 @default.
- W2584031150 hasConcept C185592680 @default.
- W2584031150 hasConcept C200082930 @default.
- W2584031150 hasConcept C41685203 @default.
- W2584031150 hasConcept C501593827 @default.
- W2584031150 hasConcept C523546767 @default.
- W2584031150 hasConcept C54355233 @default.
- W2584031150 hasConcept C55493867 @default.
- W2584031150 hasConcept C70721500 @default.
- W2584031150 hasConcept C71924100 @default.
- W2584031150 hasConcept C86803240 @default.
- W2584031150 hasConcept C94665300 @default.
- W2584031150 hasConceptScore W2584031150C104317684 @default.
- W2584031150 hasConceptScore W2584031150C113035283 @default.
- W2584031150 hasConceptScore W2584031150C138626823 @default.
- W2584031150 hasConceptScore W2584031150C159110408 @default.
- W2584031150 hasConceptScore W2584031150C185592680 @default.
- W2584031150 hasConceptScore W2584031150C200082930 @default.
- W2584031150 hasConceptScore W2584031150C41685203 @default.
- W2584031150 hasConceptScore W2584031150C501593827 @default.
- W2584031150 hasConceptScore W2584031150C523546767 @default.
- W2584031150 hasConceptScore W2584031150C54355233 @default.
- W2584031150 hasConceptScore W2584031150C55493867 @default.
- W2584031150 hasConceptScore W2584031150C70721500 @default.
- W2584031150 hasConceptScore W2584031150C71924100 @default.
- W2584031150 hasConceptScore W2584031150C86803240 @default.
- W2584031150 hasConceptScore W2584031150C94665300 @default.
- W2584031150 hasLocation W25840311501 @default.
- W2584031150 hasOpenAccess W2584031150 @default.
- W2584031150 hasPrimaryLocation W25840311501 @default.
- W2584031150 hasRelatedWork W1993017417 @default.
- W2584031150 hasRelatedWork W1993793665 @default.
- W2584031150 hasRelatedWork W2014673208 @default.
- W2584031150 hasRelatedWork W2071171617 @default.
- W2584031150 hasRelatedWork W2086941118 @default.
- W2584031150 hasRelatedWork W2155790235 @default.
- W2584031150 hasRelatedWork W2317172476 @default.
- W2584031150 hasRelatedWork W2334194304 @default.
- W2584031150 hasRelatedWork W2556577152 @default.
- W2584031150 hasRelatedWork W2584143098 @default.
- W2584031150 hasRelatedWork W2584208455 @default.
- W2584031150 hasRelatedWork W2769522564 @default.
- W2584031150 hasRelatedWork W2804443677 @default.
- W2584031150 hasRelatedWork W2944324433 @default.
- W2584031150 hasRelatedWork W2972381104 @default.
- W2584031150 hasRelatedWork W2980049768 @default.
- W2584031150 hasRelatedWork W3004407485 @default.
- W2584031150 hasRelatedWork W3019392941 @default.
- W2584031150 hasRelatedWork W3037446523 @default.
- W2584031150 hasRelatedWork W3094651030 @default.
- W2584031150 isParatext "false" @default.
- W2584031150 isRetracted "false" @default.
- W2584031150 magId "2584031150" @default.
- W2584031150 workType "article" @default.