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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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Cheminformatics-Based Study Identifies Potential Ebola VP40 Inhibitors.

Emmanuel Broni1,2,3, Carolyn Ashley3, Joseph Adams2

  • 1Department of Biomedical Engineering, School of Engineering Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 77, Ghana.

International Journal of Molecular Sciences
|April 13, 2023
PubMed
Summary
This summary is machine-generated.

This study identified potential small molecule inhibitors for Ebola virus protein VP40 using computational methods. Several natural compounds and approved drugs show promise for Ebola virus disease treatment.

Keywords:
ADMETEbola virusMM/PBSAVP40anti-Ebolamolecular dockingmolecular dynamics simulationsnatural products

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Area of Science:

  • Computational chemistry and drug discovery
  • Virology and infectious diseases
  • Medicinal chemistry

Background:

  • Ebola virus disease (EVD) remains a significant threat with no approved therapeutics.
  • Viral Protein 40 kDa (VP40) is crucial for Ebola virus assembly and release.
  • Targeting VP40 presents a viable strategy for EVD drug development.

Purpose of the Study:

  • To identify small molecules inhibiting Ebola virus VP40 using in silico methods.
  • To screen natural product libraries and approved drugs against VP40.
  • To evaluate the potential of identified compounds for EVD treatment.

Main Methods:

  • In silico screening of 29,519 natural compounds and 2738 approved drugs against VP40.
  • Molecular docking using AutoDock Vina with an AUC-ROC of 0.791.
  • Biological activity prediction, ADMET profiling, and molecular dynamics simulations.

Main Results:

  • Identified 42 natural-product-derived compounds and 23 approved drugs with potential anti-Ebola activity.
  • Lead compounds exhibited desirable ADMET profiles and predicted IC50 values in the micromolar range.
  • Molecular dynamics confirmed stability and good binding affinities of potential inhibitors.

Conclusions:

  • This study identified promising natural compounds and repurposed drugs as potential EBOV inhibitors.
  • The identified molecules warrant further experimental validation for EVD therapeutic development.
  • Computational approaches are effective in discovering novel antiviral agents.