Using Molecular Docking Analysis to Discovery Dregea sinensis Hemsl. Potential Mechanism of Anticancer, Antidepression, and Immunoregulation

Background: Dregea sinensis Hemsl. plant of the genus Dregea volubilis (Asclepiadaceae), plays a vital role in anticancer, antidepression, and immunoregulation. Steroidal glycosides are the main constituents of this herb, which were significant biological active ingredients. Objective: The objective of this study is to recognize the mechanism of anticancer, antidepression, and immunoregulation of D. sinensis Hemsl. Materials and Methods: Seventy‑two steroidal glycosides of D. sinensis Hemsl. were evaluated on the docking behavior of tumor‑associated proteins (PI3K, Akt, mTOR), depression‑related proteins (MAO‑A, MAO‑B) and immune‑related proteins (tumor necrosis factor‑α [TNF‑α], tumor necrosis factor receptor 2 [TNFR2], interleukin‑2Rα [IL‑2Rα]) using Discovery Studio version 3.1 (Accelrys, San Diego, USA). Results: The molecular docking analysis revealed that mostly steroidal glycosides of D. sinensis Hemsl. exhibited powerful interaction with the depression‑related protein (MAO‑A) and the immune‑related proteins (TNFR2, IL‑2Rα). Some ligands exhibited high binding energy for the tumor‑associated proteins (PI3K, Akt, mTOR) and the immune‑related protein (TNF‑α), but MAO‑B showed none interaction with the ligands. Conclusion: This study has paved better understanding of steroidal glycosides from D. sinensis Hemsl. as potential constituents to the prevention of associated cancer, depression and disorders of immunoregulation.