Identification of Ebola Virus Inhibitors Targeting GP2 Using Principles of Molecular Mimicry

Singleton, Courtney D.; Humby, Monica S.; Yi, Hyun Ah; Rizzo, Robert C.; Jacobs, Amy

doi:10.1128/jvi.00676-19

Title: Identification of Ebola Virus Inhibitors Targeting GP2 Using Principles of Molecular Mimicry

Journal Article · 15 May 2019 · Journal of Virology

DOI: https://doi.org/10.1128/jvi.00676-19 · OSTI ID:1626071

Singleton, Courtney D. ^[1]; Humby, Monica S. ^[2]; Yi, Hyun Ah ^[2]; Rizzo, Robert C. ^[1]; Jacobs, Amy ^[2]

Stony Brook Univ., NY (United States)
State Univ. of New York (SUNY), Buffalo, NY (United States)

A key step in the Ebola virus (EBOV) replication cycle involves conformational changes in viral glycoprotein 2 (GP2) which facilitate host-viral membrane fusion and subsequent release of the viral genome. Ebola GP2 plays a critical role in virus entry and has similarities in mechanism and structure to the HIV gp41 protein for which inhibitors have been successfully developed. In this work, a putative binding pocket for the C-terminal heptad repeat in the N-terminal heptad repeat trimer was targeted for identification of small molecules that arrest EBOV-host membrane fusion. Two computational structure-based virtual screens of ~1.7 M compounds were performed (DOCK program) against a GP2 five-helix bundle, resulting in 165 commercially available compounds purchased for experimental testing. Based on assessment of inhibitory activity, cytotoxicity, and target specificity, four promising candidates emerged with 50% inhibitory concentration values in the 3 to 26 μM range. Molecular dynamics simulations of the two most potent candidates in their DOCK-predicted binding poses indicate that the majority of favorable interactions involve seven highly conserved residues that can be used to guide further inhibitor development and refinement targeting EBOV. The most recent Ebola virus disease outbreak, from 2014 to 2016, resulted in approximately 28,000 individuals becoming infected, which led to over 12,000 causalities worldwide. The particularly high pathogenicity of the virus makes paramount the identification and development of promising lead compounds to serve as inhibitors of Ebola infection. To limit viral load, the virus-host membrane fusion event can be targeted through the inhibition of the class I fusion glycoprotein of. In the current work, several promising small-molecule inhibitors that target the glycoprotein GP2 were identified through systematic application of structure-based computational and experimental drug design procedures.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-98CH10886; 1531492

OSTI ID:: 1626071

Journal Information:: Journal of Virology, Vol. 93, Issue 15; ISSN 0022-538X

Publisher:: American Society for MicrobiologyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Related Subjects

59 BASIC BIOLOGICAL SCIENCES
Virology
DOCK
EBOV
computer-aided drug design
docking
footprint similarity
membrane fusion
molecular dynamics
viral entry
virtual screening