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Modulation of the gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study

Faulkner, Christopher, Plant, David F. and de Leeuw, Nora H. 2019. Modulation of the gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study. Biochemistry 58 (48) , pp. 4804-4808. 10.1021/acs.biochem.9b00881

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Fentanyl is an opioid analgesic, which is routinely used in general surgery to suppress the sensation of pain and as the analgesic component in the induction and maintenance of anesthesia. Fentanyl is also used as the main component to induce anesthesia and as a potentiator to the general anesthetic propofol. The mechanism by which fentanyl induces its anesthetic action is still unclear, and we have therefore employed fully atomistic molecular dynamics simulations to probe this process by simulating the interactions of fentanyl with the Gloeobacter violaceus ligand-gated ion channel (GLIC). In this paper, we identify multiple extracellular fentanyl binding sites, which are different from the transmembrane general anesthetic binding sites observed for propofol and other general anesthetics. Our simulations identify a novel fentanyl binding site within the GLIC that results in conformational changes that inhibit conduction through the channel.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Publisher: American Chemical Society
ISSN: 0006-2960
Funders: EPSRC
Date of First Compliant Deposit: 29 November 2019
Date of Acceptance: 8 November 2019
Last Modified: 29 Jun 2020 15:08

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