A Strategy Based on Gene Sequencing and Molecular Docking for Analysis and Prediction of Bioactive Peptides in Shuxuetong Injection

Abstract

Peptides are a class of protein fragments with relatively high biological activity, strong specificity. Some of them have stimulated considerable interest because of their unique advantages in many diseases. Modern studies have shown that multiple anticoagulant protein play a crucial role in Shuxuetong injection (SXT). However, the extraordinary complexity of Chinese medicinal formulate and the lack of identification method are primary challenges for ingredients. In addition, infinitesimal peptides contents further hinder the identification and structural characterization of polypeptide by traditional means. In this paper, we described a strategy that LC-MS combined with molecular docking to illustrate the peptide components of SXT. The key to this strategy was use of gene sequencing to establish a SXT protein database to further achieve the separation and enrichment of chemical methods. Moreover, the ADRA2A, PAR4, DRD3 were precisely docked with the identified peptides. The result indicated that the 14 compounds had stable binding ability, which were speculated to be the latent bioactive monomers for the treatment of stroke. Additionally, 14 peptides were verified by cell-based experiment. The results showed that YLKTT could indeed protect astrocytes from OGD/R. The YLKTT showed values of higher activity than the others in vitro. It may be a completely new compound that has never been reported before and provides the basis for further research and a new paradigm for stroke.