DOI QR코드

DOI QR Code

A Potential Target of Tanshinone IIA for Acute Promyelocytic Leukemia Revealed by Inverse Docking and Drug Repurposing

  • Chen, Shao-Jun (Division of Neurobiology and Physiology, Department of Basic Medical Sciences, School of Medicine, Zhejiang University)
  • 발행 : 2014.05.30

초록

Tanshinone IIA is a pharmacologically active ingredient extracted from Danshen, a Chinese traditional medicine. Its molecular mechanisms are still unclear. The present study utilized computational approaches to uncover the potential targets of this compound. In this research, PharmMapper server was used as the inverse docking tool andnd the results were verified by Autodock vina in PyRx 0.8, and by DRAR-CPI, a server for drug repositioning via the chemical-protein interactome. Results showed that the retinoic acid receptor alpha ($RAR{\alpha}$), a target protein in acute promyelocytic leukemia (APL), was in the top rank, with a pharmacophore model matching well the molecular features of Tanshinone IIA. Moreover, molecular docking and drug repurposing results showed that the complex was also matched in terms of structure and chemical-protein interactions. These results indicated that $RAR{\alpha}$ may be a potential target of Tanshinone IIA for APL. The study can provide useful information for further biological and biochemical research on natural compounds.

키워드

참고문헌

  1. Achenbach J, Tiikkainen P, Franke L, Proschak E (2011). Computational tools for polypharmacology and repurposing. Future Med Chem, 3, 961-8. https://doi.org/10.4155/fmc.11.62
  2. Akagi T, Shih LY, Kato M, et al (2009). Hidden abnormalities and novel classification of t (15;17) acute promyelocytic leukemia (APL) based on genomic alterations. Blood, 113, 1741-8. https://doi.org/10.1182/blood-2007-12-130260
  3. Bhattacharjee B, Chatterjee J (2013). Identification of proapoptopic, anti-inflammatory, anti- proliferative, antiinvasive and anti-angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis. Asian Pac J Cancer Prev, 14, 3735-42. https://doi.org/10.7314/APJCP.2013.14.6.3735
  4. Bhattacharjee B, Vijayasarathy S, Karunakar P, Chatterjee J (2012). Comparative reverse screening approach to identify potential anti-neoplastic targets of saffron functional components and binding mode. Asian Pac J Cancer Prev, 13, 5605-11. https://doi.org/10.7314/APJCP.2012.13.11.5605
  5. Bourguet W, Vivat V, Wurtz JM, et al (2000). Crystal structure of a heterodimeric complex of RAR and RXR ligand-binding domains. Mol Cell, 5, 289-98. https://doi.org/10.1016/S1097-2765(00)80424-4
  6. Chen SJ, Ren JL (2014). Identification of a potential anticancer target of danshensu by inverse docking. Asian Pac J Cancer Prev, 15, 111-6. https://doi.org/10.7314/APJCP.2014.15.1.111
  7. Chen YZ, Zhi DG (2001). Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule. Proteins, 43, 217-26. https://doi.org/10.1002/1097-0134(20010501)43:2<217::AID-PROT1032>3.0.CO;2-G
  8. de The H, Chen Z (2010). Acute promyelocytic leukaemia: novel insights into the mechanisms of cure. Nat Rev Cancer, 10, 775-83. https://doi.org/10.1038/nrc2943
  9. Deshmukh S, Madagi SB (2013). A chemogenomics based approach for deorphanization of testicular receptor 4: An orphan receptor of nuclear receptor superfamily. J Nat Sci Biol Med, 4, 276-81. https://doi.org/10.4103/0976-9668.116966
  10. DiMauro EF, Newcomb J, Nunes JJ, et al (2006). Discovery of aminoquinazolines as potent, orally bioavailable inhibitors of Lck: synthesis, SAR, and in vivo anti-inflammatory activity. J Med Chem, 49, 5671-86. https://doi.org/10.1021/jm0605482
  11. Dong Y, Morris-Natschke SL, Lee KH (2011). Biosynthesis, total syntheses, and antitumor activity of tanshinones and their analogs as potential therapeutic agents. Nat Prod Rep, 28, 529-42. https://doi.org/10.1039/c0np00035c
  12. Gao S, Liu Z, Li H, et al (2012). Cardiovascular actions and therapeutic potential of tanshinone IIA. Atherosclerosis, 220, 3-10. https://doi.org/10.1016/j.atherosclerosis.2011.06.041
  13. Guo L, Lei CK, Shan M (2008). Study of growth inhibitory effect and apoptosis induced by different matches of Tanshinone IIA and Salvianolic Acid B on acute promyelocytic leukemia cells (HL-60). Zhong Yao Cai, 31, 1512-14 (in Chinese).
  14. Hurle MR, Yang L, Xie Q, et al (2013). Computational drug repositioning: from data to therapeutics. Clin Pharmacol Ther, 93, 335-41. https://doi.org/10.1038/clpt.2013.1
  15. Li X, Xu X, Wang J, et al (2012). A system-level investigation into the mechanisms of Chinese Traditional Medicine: Compound Danshen Formula for cardiovascular disease treatment. PLoS One, 7, 43918. https://doi.org/10.1371/journal.pone.0043918
  16. Lin C, Wang L, Wang H, et al (2013). Tanshinone IIA inhibits breast cancer stem cells growth in vitro and in vivo through attenuation of IL-6/STAT3/NF-kB signaling pathways. J Cell Biochem, 114, 2061-70. https://doi.org/10.1002/jcb.24553
  17. Liu JJ, Lin DJ, Liu PQ, et al (2006). Induction of apoptosis and inhibition of cell adhesive and invasive effects by tanshinone IIA in acute promyelocytic leukemia cells in vitro. J Biomed Sci, 13, 813-23. https://doi.org/10.1007/s11373-006-9110-x
  18. Liu X, Ouyang S, Yu B, et al (2010). PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach. Nucleic Acids Res, 38, 609-14. https://doi.org/10.1093/nar/gkq300
  19. Luo H, Chen J, Shi L, et al (2011). DRAR-CPI: a server for identifying drug repositioning potential and adverse drug reactions via the chemical-protein interactome. Nucleic Acids Res, 39, 492-8. https://doi.org/10.1093/nar/gkr299
  20. Pan TL, Wang PW, Hung YC, Huang CH, Rau KM (2013). Proteomic analysis reveals tanshinone IIA enhances apoptosis of advanced cervix carcinoma CaSki cells through mitochondria intrinsic and endoplasmic reticulum stress pathways. Proteomics, 13, 3411-23. https://doi.org/10.1002/pmic.201300274
  21. Parrado A, Chomienne C, Padua RA (2000). Retinoic acid receptor alpha (RAralpha) mutations in human leukemia. Leuk Lymphoma, 39, 271-82. https://doi.org/10.3109/10428190009065826
  22. Shan YF, Shen X, Xie YK, et al (2009). Inhibitory effects of tanshinone II-A on invasion and metastasis of human colon carcinoma cells. Acta Pharmacol Sin, 30, 1537-42. https://doi.org/10.1038/aps.2009.139
  23. Syahdi RR, Mun'im A, Suhartanto H, Yanuar A (2012). Virtual screening of Indonesian herbal database as HIV-1 reverse transcriptase inhibitor. Bioinformation, 8, 1206-10. https://doi.org/10.6026/97320630081206
  24. Trott O, Olson AJ (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem, 31, 455-61.
  25. Wang L, Zhou GB, Liu P, et al (2008). Dissection of mechanisms of Chinese medicinal formula Realgar-Indigo naturalis as an effective treatment for promyelocytic leukemia. Proc Natl Acad Sci USA, 105, 4826-31. https://doi.org/10.1073/pnas.0712365105
  26. Xu S, Liu P (2013). Tanshinone II-A: new perspectives for old remedies. Expert Opin Ther Pat, 23, 149-53. https://doi.org/10.1517/13543776.2013.743995
  27. Yang L, Chen J, Shi L, et al (2010). Identifying unexpected therapeutic targets via chemical-protein interactome. PLoS One, 5, 9568. https://doi.org/10.1371/journal.pone.0009568
  28. Yang L, Luo H, Chen J, Xing Q, He L (2009). SePreSA: a server for the prediction of populations susceptible to serious adverse drug reactions implementing the methodology of a chemical-protein interactome. Nucleic Acids Res, 37, 406-12. https://doi.org/10.1093/nar/gkp312
  29. Yang L, Wang KJ, Wang LS, et al (2011). Chemical-protein interactome and its application in off-target identification. Interdiscip Sci, 3, 22-30. https://doi.org/10.1007/s12539-011-0051-8
  30. Zhai XM, He SX, Ren MD, et al (2009). Effect of Tanshinone II A on expression of EGF and EGFR in hepatocellular carcinoma cell line SMMC-7721. Zhejiang Da Xue Xue Bao Yi Xue Ban, 38, 163-9 (in Chinese).
  31. Zhang S (2011). Computer-aided drug discovery and development. Methods Mol Biol, 716, 23-38. https://doi.org/10.1007/978-1-61779-012-6_2
  32. Zhou LH, Hu Q, Sui H, et al (2012). Tanshinone II-a inhibits angiogenesis through down regulation of COX-2 in human colorectal cancer. Asian Pac J Cancer Prev, 13, 4453-8. https://doi.org/10.7314/APJCP.2012.13.9.4453

피인용 문헌

  1. Novel DOT1L ReceptorNatural Inhibitors Involved in Mixed Lineage Leukemia: a Virtual Screening, Molecular Docking and Dynamics Simulation Study vol.16, pp.9, 2015, https://doi.org/10.7314/APJCP.2015.16.9.3817
  2. Tanshinone IIA enhances chemosensitivity of colon cancer cells by suppressing nuclear factor-κB vol.11, pp.3, 2016, https://doi.org/10.3892/etm.2016.2984
  3. Discovery of the molecular mechanisms of the novel chalcone-based Magnaporthe oryzae inhibitor C1 using transcriptomic profiling and co-expression network analysis vol.5, pp.1, 2016, https://doi.org/10.1186/s40064-016-3385-9
  4. Systematic Understanding of the Mechanism of Salvianolic Acid A via Computational Target Fishing vol.22, pp.4, 2017, https://doi.org/10.3390/molecules22040644
  5. Identification of neprilysin as a potential target of arteannuin using computational drug repositioning vol.53, pp.2, 2017, https://doi.org/10.1590/s2175-97902017000216087
  6. TBC2target: A Resource of Predicted Target Genes of Tea Bioactive Compounds vol.9, pp.1664-462X, 2018, https://doi.org/10.3389/fpls.2018.00211
  7. Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds vol.6, pp.2296-2646, 2018, https://doi.org/10.3389/fchem.2018.00138