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
    TLDR Two peptides, RMYYY and VMYMI, may be effective anti-inflammatory drugs.
    The study focuses on designing peptide inhibitors for human hematopoietic prostaglandin D2 synthase (HPGDS) using computational methods. By employing molecular docking and molecular dynamics simulations, the researchers identified two peptides, RMYYY and VMYMI, with stronger binding energy and more frequent interactions with HPGDS compared to the native inhibitor HQL. These peptides were analyzed for solubility, hydrophobicity, charge, and bioactivity, suggesting their potential as therapeutic drugs for anti-inflammatory purposes.
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