Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods

Patellamides are cyclic peptides produced by marine cyanobacteria with potential pharmaceutical properties. Chemical Reactivity Theory, specifically Conceptual DFT-based Computational Peptidology (CDFT-CP), can predict the electronic and structural properties of peptides, as well as their intrinsic chemical reactivity features and aid in designing new peptide-based drugs. Computational ADMET can complement these predictions by evaluating how the drug will behave in the body. This study reports on the results of a CDFT-CP and Computational Pharmacokinetics analysis of Patellamides A–G, including their predicted chemical reactivity descriptors, biological targets, bioactivity radars and ADMET parameters. These tools provide a powerful approach for understanding peptide properties and developing new drugs.