Gene and protein interaction network analysis in the epithelial-mesenchymal transition of Hertwig's Epithelial Root Sheath reveals periodontal regenerative drug targets-An in silico study

Background and aim: Hertwig's Epithelial Root Sheath (HERS) has a major function in the developing tooth roots. Earlier research revealed that it undergoes epithelial-mesenchymal transition, a vital process for the morphogenesis and complete development of the tooth and its surrounding periodontium. Few studies have demonstrated the role of HERS in cementogenesis through EMT. The background of this in-silico system biology approach is to find a hub protein and gene involved in the EMT of HERS that may uncover novel insights in periodontal regenerative drug targets. Materials and methods: The protein and gene list involved in epithelial-mesenchymal transition were obtained from literature sources. The protein interaction was constructed using STRING software and the protein interaction network was analyzed. Molecular docking simulation checks the binding energy and stability of protein-ligand complex. Results: Results revealed the hub gene to be DYRK1A(Hepcidin), and the ligand was identified as isoetharine. STRING results showed a confidence cutoff of 0.9 in sensitivity analysis with a condensed protein interaction network. Overall, 98 nodes from 163 nodes of expected edges were found with an average node degree of 11.9. Docking results show binding energy of-4.70, and simulation results show an RMSD value of 5.6 A at 50 ns. Conclusion: Isoetharine could be a potential drug for periodontal regeneration. (c) 2022 The Author(s). Published by Elsevier B.V. on behalf of King Saud University.

Automated summary

This study identified a hub protein and gene involved in the epithelial-mesenchymal transition of Hertwig's Epithelial Root Sheath (HERS) using an in-silico systems biology approach. The ligand isoetharine was found to be a potential drug for periodontal regeneration.