ArticleScientific reports2024
Computational investigations of potential inhibitors of monkeypox virus envelope protein E8 through molecular docking and molecular dynamics simulations.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Mutant-Selective Binding ofInternational journal of molecular sciences · 2026Article
- Discovery of potential antiviral compounds and accelerating the therapeutic discovery against monkeypox virus.Scientific reports · 2026Article
- Review
- Rational discovery of peptide inhibitors targeting Keap1: a focus on neurodegenerative diseases.Frontiers in bioinformatics · 2026Article
- Targeting monkeypox virus (MPXV): strategies for molecular docking studies on protein inhibition.Virus genes · 2025Review
- Review
- GC-MS profiling, in vitro and in silico antibacterial and antioxidant potential of crude secondary metabolites of an endophytic bacterium isolated from Enhydra fluctuans lour.Scientific reports · 2025Article
- Identification of potential VP40 inhibitor of Marburg virus through molecular docking, pharmacokinetic analysis and molecular dynamics simulation.Scientific reports · 2025Article
- Virtual screening and identification of potent phytoconstituents from Acorus calamus L. as inhibitors of Monkeypox virus infection.Journal, genetic engineering & biotechnology · 2025Article
- Article
- Trans-Cannabitriol as a Dual Inhibition of MPOX Adhesion Receptors L1R and E8L: An In Silico Perspective.Bioinformatics and biology insights · 2025Article
- AI-assisted discovery of potent FGFR1 inhibitors via virtual screening and in silico analysis.PloS one · 2025Article
- Structure-based drug designing for potential antiviral activity of selected natural product against Monkeypox (Mpox) virus and its host targets.Virusdisease · 2024Article
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4 authors.
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Abstract
The World Health Organization (WHO) has declared the monkeypox outbreak a public health emergency, as there is no specific therapeutics for monkeypox virus (MPXV) disease. This study focused on docking various commercial drugs and plant-derived compounds against the E8 envelope protein crucial for MPXV attachment and pathogenesis. The target protein structure was modeled based on the vaccinia virus D8L protein. Notably, maraviroc and punicalagin emerged as potential ligands, with punicalagin exhibiting higher binding affinity (- 9.1 kcal/mol) than maraviroc (- 7.8 kcal/mol). Validation through 100 ns molecular dynamics (MD) simulations demonstrated increased stability of the E8-punicalagin complex, with lower RMSD, RMSF, and Rg compared to maraviroc. Enhanced hydrogen bonding, lower solvent accessibility, and compact motions also attributed to higher binding affinity and stability of the complex. MM-PBSA calculations revealed van der Waals, electrostatic, and non-polar solvation as principal stabilizing energies. The binding energy decomposition per residue favored stable interactions between punicalagin and the protein's active site residues (Arg20, Phe56, Glu228, Tyr232) compared to maraviroc. Overall study suggests that punicalagin can act as a potent inhibitor against MPXV. Further research and experimental investigations are warranted to validate its efficacy and safety.
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