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A multi-targeted computational drug discovery approach for repurposing tetracyclines against monkeypox virus
Thamir A Alandijany1,2, Mai M El-Daly1,2, Ahmed M Tolah1,3
1Special Infectious Agents Unit-BSL3, King Fahd Medical Research Center, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.
Scientific Reports
|September 4, 2023
Summary
Repurposing tetracycline antibiotics shows promise for treating monkeypox. Researchers screened 16 tetracyclines against key viral targets, identifying potent drug candidates for monkeypox therapy.
Area of Science:
- Virology
- Drug Discovery
- Computational Chemistry
Background:
- Monkeypox virus (MPXV) poses a significant public health threat with limited treatment options.
- Viral replication proteins are critical targets for antiviral drug development.
- Drug repurposing offers a faster route to identify potential therapeutics.
Purpose of the Study:
- To identify potential drug repurposing candidates for monkeypox treatment.
- To screen tetracycline antibiotics against essential MPXV viral proteins.
- To evaluate the efficacy of identified compounds through computational methods.
Main Methods:
- High-throughput virtual screening of 16 tetracycline drugs against two MPXV targets: DNA-dependent RNA polymerase (DdRp) and viral core cysteine proteinase.
- Molecular dynamics simulations (300 ns) of selected protein-ligand complexes.
- Binding free energy calculations (MM/GBSA) and principal component analysis (PCA).
Main Results:
- Tigecycline and Eravacycline showed high binding affinity for DdRp.
- Omadacycline and minocycline exhibited strong binding to the viral proteinase.
- Molecular dynamics and binding energy analyses confirmed the stability and affinity of these drug candidates.
Conclusions:
- Tetracycline-derived antibiotics demonstrate potential for repurposing as monkeypox therapeutics.
- Identified compounds like Tigecycline, Eravacycline, Omadacycline, and Minocycline are promising leads for further investigation.
- This study provides a computational basis for developing novel monkeypox treatments.
