Pharmacognosy Magazine

ORIGINAL ARTICLE
Year
: 2017  |  Volume : 13  |  Issue : 51  |  Page : 358--362

Using molecular docking analysis to discovery Dregea sinensis Hemsl. potential mechanism of anticancer, antidepression, and immunoregulation


Xiujie Liu1, Yu Shi2, Yulin Deng1, Rongji Dai1 
1 Institute of Space Biology and Medical Engineering, School of Life Science, Beijing Institute of Technology, Beijing, PR China
2 Department of Basic Medicine, School of Basic Medical Sciences, Shanxi Medical University, Taiyuan, PR China

Correspondence Address:
Rongji Dai
School of Life Science, Beijing Institute of Technology, Beijing 100081
PR China

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. Abbreviations used: PI3K: Phosphatidyl inositol 3-kinase; Akt: Protein kinase B; mTOR: Mammalian target of rapamycin; MAO-A: Monoamine oxidase A; MAO-B: Monoamine oxidase B; TNF-α: Tumor necrosis factor α; TNFR2: Tumor necrosis factor receptor 2; IL-2Rα: The alpha subunit (CD25) of the interleukin-2 receptor; DS: Discovery Studio; PDB: Protein Database Bank; 3D: three-dimensional.


How to cite this article:
Liu X, Shi Y, Deng Y, Dai R. Using molecular docking analysis to discovery Dregea sinensis Hemsl. potential mechanism of anticancer, antidepression, and immunoregulation.Phcog Mag 2017;13:358-362


How to cite this URL:
Liu X, Shi Y, Deng Y, Dai R. Using molecular docking analysis to discovery Dregea sinensis Hemsl. potential mechanism of anticancer, antidepression, and immunoregulation. Phcog Mag [serial online] 2017 [cited 2022 Jan 21 ];13:358-362
Available from: http://www.phcog.com/article.asp?issn=0973-1296;year=2017;volume=13;issue=51;spage=358;epage=362;aulast=Liu;type=0