关键词: 蛋白质, 肽, 分子模拟, 界面, 抑制剂

Abstract:

Galectin-10 (Gal10) exists in human eosinophils and can undergo phase transformation into crystals to induce asthma. The molecular interactions between Gal10 protein and antibody were investigated by molecular dynamics simulation combined with molecular mechanics-Poisson Boltzmann surface area free energy decomposition. It is found that the binding of antibody on Gal10 protein was mainly driven by hydrophobic interaction. The most favorable amino acid residues for binding were Y69, K117, D113, E68, I116, H114 of Gal10 protein and W53-H, Y104-H, N97-L, K55-L, Y93-L, R100-H of antibody. Then an affinity combination model for the molecular interactions between Gal10 protein and antibody was proposed. A sequence WXYXXNXY was then designed for constructing a library of inhibitors, followed by the screening using molecular docking, molecular dynamics simulation, conformational comparison, etc. Finally, WGYGWNGY was obtained and identified as a potentially effective asthma inhibitor.

Key words: protein, peptide, molecular simulation, interface, inhibitor