Exploring drug repurposing for monkeypox virus: A structural and computational approach.

Area of Science:

• Virology
• Drug Discovery
• Computational Biology

Background:

• Emerging viral infections transmitted from animals, like monkeypox virus (MPV), pose a significant global health threat.
• MPV shares genetic similarities with vaccinia and variola viruses, necessitating novel therapeutic strategies.

Purpose of the Study:

• To investigate drug repurposing as an efficient therapeutic strategy against MPV.
• To identify FDA-approved drugs with potential anti-MPV activity through computational methods.

Main Methods:

• Utilized molecular docking against key orthopoxvirus target proteins.
• Assessed binding energies of 38 FDA-approved drugs, using tecovirimat as a reference.
• Performed molecular dynamics (MD) simulations to validate drug-protein complex stability.

Main Results:

• Several compounds demonstrated superior binding energies compared to the reference drug tecovirimat.
• Top drug candidates showed stable interactions with target proteins in MD simulations.
• Identified potential repurposed drugs as viable candidates for anti-MPV therapeutic development.

Conclusions:

• Drug repurposing presents a promising avenue for developing new MPV therapeutics.
• Computational approaches, including molecular docking and MD simulations, effectively identified potential drug candidates.
• Findings support enhanced public health response and commercial value for repurposed MPV treatments.