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Modeling The Lifecycle Of Ebola Virus Under Biosafety Level 2 Conditions With Virus-like Particles Containing Tetracistronic Minigenomes
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Structure based virtual screening of the Ebola virus trimeric glycoprotein using consensus scoring.

Abdulmujeeb T Onawole1, Temitope U Kolapo2, Kazeem O Sulaiman3

  • 1Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia.

Computational Biology and Chemistry
|January 24, 2018
PubMed
Summary

Ebola virus disease (EVD) lacks approved treatments. This study identified a promising compound, SC-2, through virtual screening of the Ebola virus glycoprotein. Further optimization may lead to a new antiviral drug for EVD.

Keywords:
Consensus scoringDockingEbola virusTrimeric glycoproteinZoonotic infection

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Area of Science:

  • Virology
  • Drug Discovery
  • Computational Chemistry

Background:

  • Ebola virus (EBOV) poses a significant global health threat due to its high fatality rate and zoonotic potential.
  • Currently, no market-approved drugs exist for treating Ebola virus disease (EVD), necessitating novel therapeutic strategies.
  • The trimeric glycoprotein (GP) of EBOV is a key target for antiviral interventions and vaccine development.

Purpose of the Study:

  • To identify potential drug candidates for Ebola virus disease (EVD) treatment using structure-based virtual screening.
  • To evaluate hit compounds based on drug likeness, efficiency, and safety profiles.
  • To investigate the binding interactions of promising compounds with the Ebola virus glycoprotein (GP).

Main Methods:

  • Structure-based virtual screening of approximately 36 million compounds against the crystal structure of the EBOV glycoprotein (GP).
  • Utilized consensus scoring to identify and prioritize potential hit compounds.
  • Assessed selected compounds for drug likeness, ligand efficiency, solubility, absorption, distribution, and non-carcinogenicity.

Main Results:

  • Three potential hit compounds were identified from the virtual screening.
  • (5R)-5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydroisoxazole-3-carboxamide (SC-2) exhibited favorable drug likeness, efficiency, and safety properties.
  • Molecular modeling revealed that SC-2 effectively binds within the EBOV GP structure through specific molecular interactions.

Conclusions:

  • SC-2 is identified as the most promising compound for further optimization into a lead drug candidate against EBOV.
  • The identified compound demonstrates potential efficacy for treating Ebola virus disease (EVD).
  • Further development of SC-2 could lead to a novel antiviral therapy for EVD.