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.
Featured Image
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.
Read the Original
This page is a summary of: Computational Screening for the Anticancer Potential of Seed-Derived Antioxidant Peptides: A Cheminformatic Approach, Molecules, December 2021, MDPI AG,
DOI: 10.3390/molecules26237396.
You can read the full text:
Resources
Seagrass proteins: Sources of health-promoting agents awaiting exploration?
Studying seagrass proteins and peptides can help us better understand how they survive in underwater environments, and potentially help us find new medicines...
In silico discovery of antioxidant peptides from the sea grass Posidonia australis
Proteins of the sea grass Posidonia australis are promising sources of gastrointestinal-absorbable peptides, with antioxidant potential...
Discovery of Bifunctional Anti-DPP-IV and Anti-ACE Peptides from Housefly Larval Proteins After In silico Gastrointestinal Digestion
Housefly larvae contain proteins and peptides that could be used in food and medicine...
Seafood Paramyosins as Sources of Anti-Angiotensin-Converting-Enzyme and Anti-Dipeptidyl-Peptidase Peptides after Gastrointestinal Digestion: A Cheminformatic Investigation
This in silico study looked at whether certain proteins found in seafood could potentially produce peptides that have health benefits.
Contributors
The following have contributed to this page