Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools

CJ-15208, Apicidin, and Chlamydocin are bioactive natural peptides that have attracted considerable interest in pharmaceutical research due to their potent therapeutic potential. To support their development as drug candidates, a detailed understanding of their chemical reactivity is essential. In this study, we employed Conceptual Density Functional Theory (CDFT) as a powerful computational framework to investigate the chemical reactivity of these compounds. We developed a methodology to predict pKa values for each peptide based on CDFT descriptors, and we also calculated a LogP analog using a recently proposed CDFT-based approach. Additionally, we evaluated some ADMET properties to assess the pharmacokinetic and therapeutic profiles of these peptides. The results provide valuable insights into the molecular behavior and drug-likeness of CJ-15208, Apicidin, and Chlamydocin, offering a solid foundation for their future exploration in clinical research and drug development.