Conformational States of the CXCR4 Inhibitor Peptide EPI-X4-A Theoretical Analysis.

ABSTRACT: EPI-X4, an endogenous peptide inhibitor, has exhibited potential as a blocker of CXCR4-a G protein-coupled receptor. This unique inhibitor demonstrates the ability to impede HIV-1 infection and halt CXCR4-dependent processes such as tumor cell migration and invagination. Despite its promising effects, a comprehensive understanding of the interaction between EPI-X4 and CXCR4 under natural conditions remains elusive due to experimental limitations. To bridge this knowledge gap, a simulation approach was undertaken. Approximately 150,000 secondary structures of EPI-X4 were subjected to simulations to identify thermodynamically stable candidates. This simulation process harnessed a self-developed reactive force field operating within the ReaxFF framework. The application of the Two-Phase Therm

SUBMITTER: Jung CK 

PROVIDER: S-EPMC10671355 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature