Computational alchemy and experimental validation: a hybrid approach for designing new antimicrobial peptides
Antimicrobial peptides (AMPs) are short oligopeptides produced by organisms as the first line of defense system to innate immune response. Their broad spectrum of antibacterial, antifungal, antiparasitic, and antiviral activity has grown interest in AMPs as potential therapeutic agents. However, the vast number of possible sequences poses a challenge in their design.
The project includes computational studies to discover new AMPs, followed by experimental validation of their therapeutic potential. Using computational models based on alchemical transformations, we will introduce single-point mutations in the peptide sequence to assess their relative binding affinity. We aim to design synthetic AMPs with increased binding affinity and enhanced antibacterial potential. However, even the peptide with the best affinity may have undesired properties that discredit it as an effective antibiotic. That is why, to increase the AMP biostability, we will incorporate also non-standard amino acids. The project will contribute to expanding our knowledge about the research focusing on the AMPs application as a new class of drugs.
Further details can be found HERE
Principal Investigator: mgr Piotr Chyży, CeNT UW
Project period: 2024 – 2026
Funding: Preludium 22, National Science Centre
