Using Computers to Find Potential Anti-Cancer Agents in Antioxidant Peptides from Seeds

What is it about?

This research paper is about exploring the potential of seed-derived antioxidant peptides as anti-cancer agents using computational methods. It discusses how structure-based virtual screening can be used to identify promising candidates from a library of 677 peptides, and examines their ability to interact with four cellular modulators that are proposed targets for anticancer therapy. The five most promising candidate peptides were then further screened for cell penetrating potential, blood brain barrier penetration, plasma half life and tolerance against gastrointestinal digestion in silico (i.e., through computer simulations). Finally, molecular docking was performed on these two top scoring candidates - LYSPH and PSYLNTPLL – which revealed tyrosine residues as crucial components necessary for stable binding to the target proteins involved in cancer development pathways.

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Photo by Maddi Bazzocco on Unsplash

Photo by Maddi Bazzocco on Unsplash

Why is it important?

Cancer is a major public health concern, and finding new anti-cancer drugs is an important research goal. In this study, we used computer simulations to search for potential anti-cancer agents from antioxidant peptides found in seeds. Our approach allowed us to quickly narrow down a large number of candidates to a handful of peptides that have desirable properties, such as the ability to penetrate cells and cross barriers in the body. We also evaluated the peptides for their potential to be digested in the gut and how long they stay in the bloodstream, which are important factors for drug development. By using computer simulations, we were able to save time and resources that would otherwise be spent on laborious experiments in the lab. This research provides a promising strategy for identifying new anti-cancer drugs and may help expedite the development of new therapies.