In-silico targeting TMPK from monkey pox virus: Molecular docking analysis, density functional theory studies and...

Area of Science:

• Virology
• Computational Chemistry
• Drug Discovery

Background:

• The World Health Organization declared the monkeypox epidemic a global health emergency.
• No specific antiviral drugs are currently available for monkeypox treatment.
• In silico drug identification is an efficient strategy for emerging viral threats.

Purpose of the Study:

• To identify potential drug candidates for monkeypox through computational repurposing.
• To discover inhibitors targeting thymidylate kinase, a crucial enzyme in the monkeypox virus replication cycle.

Main Methods:

• Modeled the monkeypox virus thymidylate kinase protein structure using vaccinia virus homology.
• Performed molecular docking and density functional theory calculations.
• Screened a library of 261,120 chemical compounds.

Main Results:

• Identified 11 potential inhibitor compounds from the Asinex chemical library.
• These compounds showed promising binding affinities to the target viral enzyme.

Conclusions:

• The identified compounds represent potential candidates for experimental validation.
• This in silico approach accelerates the discovery of novel therapeutics for monkeypox infection.