In silico screening for antibiotic escort molecules to overcome efflux

Rahman, Sheikh S., Simovic, Ivana, Gibbons, Simon and Zloh, Mire (2011) In silico screening for antibiotic escort molecules to overcome efflux. Journal of Molecular Modeling, 17 (11). pp. 2863-2872. ISSN 1610-2940

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Resistance to antibiotics is a growing problem worldwide and occurs in part due to the overexpression of efflux pumps responsible for the removal of antibiotics from bacterial cells. The current study examines complex formation between efflux pump substrates and escort molecules as a criterion for an in silico screening method for molecules that are able to potentiate antibiotic activities. Initially, the SUPERDRUG database was queried to select molecules that were similar to known multidrug resistance (MDR) modulators. Molecular interaction fields generated by GRID and the docking module GLUE were used to calculate the interaction energies between the selected molecules and the antibiotic norfloxacin. Ten compounds forming the most stable complexes with favourable changes to the norfloxacin molecular properties were tested for their potentiation ability by efflux pump modulation assays. Encouragingly, two molecules were proven to act as efflux pump modulators, and hence provide evidence that complex formation between a substrate and a drug can be used for in silico screening for novel escort molecules.

Item Type: Article
Uncontrolled Keywords: efflux pumps,escort molecules,in silico screening,mdr,molecular interaction fields,multidrug resistance,catalysis,computer science applications,physical and theoretical chemistry,organic chemistry,computational theory and mathematics,inorganic chemistry ,/dk/atira/pure/subjectarea/asjc/1500/1503
Faculty \ School: Faculty of Science > School of Pharmacy
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Depositing User: LivePure Connector
Date Deposited: 15 Jul 2020 23:38
Last Modified: 22 Oct 2022 06:29
DOI: 10.1007/s00894-011-0978-7

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