Artificial Intelligence Reveals Nature: Functional Parallels Between a Designed and a Natural Peptide.

Area of Science:

• Biochemistry
• Drug Discovery
• Computational Biology

Background:

• Plant-derived peptides offer a safer alternative to synthetic drugs.
• Artificial intelligence (AI) is advancing drug design.
• Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) uses its spike protein receptor-binding domain (RBD) to bind to human ACE2 receptors.

Purpose of the Study:

• To discover natural peptides with functional similarity to AI-designed peptides.
• To investigate a natural peptide from *Brassica napus* (Canola) for its potential antiviral properties.
• To validate the use of AI in identifying natural drug candidates.

Main Methods:

• Proteomic analysis of *Brassica napus*.
• AI-driven peptide design targeting SARS-CoV-2 S1 protein RBD.
• Molecular docking simulations.
• In vitro binding and inhibition assays.

Main Results:

• A natural peptide from Canola proteome was identified.
• The natural peptide demonstrated functional similarity to an AI-designed peptide.
• The peptide effectively binds to the SARS-CoV-2 RBD and inhibits ACE2 interaction.
• Molecular docking and binding assays confirmed the peptide's efficacy.

Conclusions:

• AI can accelerate the discovery of natural therapeutic peptides.
• Canola-derived peptides show promise as antiviral agents against SARS-CoV-2.
• This approach validates AI's role in identifying novel drug leads from natural sources.