Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists

Abstract

Combining molecular modeling and in vitro bioassays, Sokkar et al. provide an understanding of how EPI-X4, an endogenous peptide antagonist, interacts with its receptor CXCR4. With computational model, validated by mutagenesis studies, they design a series of derivatives with optimized receptor antagonizing properties as new leads for the development of CXCR4 inhibitors.