In Silico Repurposed Drugs against Monkeypox Virus.

Area of Science:

• Virology and infectious diseases
• Computational drug discovery
• Molecular modeling

Background:

• Monkeypox is an emerging viral epidemic of global concern, highlighted by the 2022 outbreak.
• The current monkeypox virus outbreak involves novel mutations and variants.
• Limited pharmaceutical options exist for monkeypox, with tecovirimat being the only FDA-approved treatment.

Purpose of the Study:

• To investigate the potential repurposing of FDA-approved drugs for monkeypox treatment.
• To identify existing medications that can inhibit critical viral proteins essential for monkeypox replication.

Main Methods:

• Utilized virtual screening techniques to analyze a library of approved drugs.
• Employed molecular dynamics simulations to assess drug-target interactions.
• Focused on identifying compounds that bind effectively to essential viral proteins, such as the D13L capsid protein.

Main Results:

• Several FDA-approved drugs demonstrated predicted strong binding affinity to crucial monkeypox viral proteins.
• Specific molecules showed high potential for inhibiting the D13L capsid protein.
• Inhibition of the D13L capsid protein is known to suppress viral replication.

Conclusions:

• Drug repurposing presents a viable strategy for developing new monkeypox therapies.
• Identified compounds warrant further investigation as potential treatments for monkeypox.
• Targeting viral proteins like D13L offers a promising approach to combat the monkeypox virus.