Computer-Aided Design of Peptide Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase: Combined Molecular Docking and Molecular Dynamics Simulation

August 2023 in “ Molecules ”

Jing Cui, Yongwei Feng, Ting Yang, Xinglong Wang, Heng Tang

prostaglandin D2 HPGDS peptide inhibitors molecular docking molecular dynamics simulation

TLDR Two peptides, RMYYY and VMYMI, may be effective anti-inflammatory drugs.

The study uses computational methods to design peptide inhibitors for human hematopoietic prostaglandin D2 synthase (HPGDS), which is involved in inflammation and allergic reactions. By screening 9,985 peptides, the researchers identified RMYYY and VMYMI as having stronger binding affinities to HPGDS than the native inhibitor HQL. RMYYY, in particular, showed stable binding and high bioactivity, making it a promising drug candidate for conditions like inflammation and hair loss. The study demonstrates the effectiveness of computational tools in peptide drug design, offering an alternative to traditional chemical inhibitors.