Investigating the potential of the Chinese herbal remedy SS-1 for the treatment of Sjögren's syndrome via the interleukin-17 signaling axis

Background: Sjögren's syndrome (SS) is a prevalent autoimmune disease characterized by dry mouth and dry eyes, which significantly impact patients' quality of life. Chinese medicine has been widely utilized to alleviate SS symptoms. SS-1 has shown efficacy in treating SS through evidence from in vitro, in vivo, and clinical trials. Methods: The TCM remedy SS-1 was extracted into a powder. Phytochemicals in SS-1 were identified by using LC‒MS/MS. The Schrödinger platform was utilized as the primary computational tool to evaluate the potential therapeutic targets of IL-17 for SS. The bioactive components and reference compounds were subjected to ADMET prediction, docking analysis, and molecular dynamics simulation to assess the stability of the receptor‒ligand complex and analyze fluctuations and conformational changes during protein‒ligand interactions. Results: Ninety phytochemical compounds in SS-1 were identified by LC‒MS/MS. Molecular docking studies revealed that two selected compounds within the SS-1 powdered extract exhibited higher glide scores and MMGBSA values than reference ligands at specific residues. These compounds also showed a strong binding affinity to specific residues, displaying potential pharmacokinetic potency and appropriate drug-like properties. Furthermore, the results from the molecular dynamics simulation demonstrated the greater stability of the ligands and receptors than of the reference ligands. ADMET analysis indicated that the selected ligands exhibited drug-like suitability for further investigation in new drug development. Conclusion: The SS-1 remedy and its variety of phytoconstituents have the potential to be medicinally significant for the management of Sjögren's syndrome, which has prompted additional research into its possible therapeutic benefits.