Journal of Integrative Natural Science (통합자연과학논문집)

The Basic Science Institute Chosun University (조선대학교 기초과학연구원)
권호 표지
DOI QR코드

DOI QR Code

Molecular Docking Study of Anti-diabetic Xanthones from Garcinia Xanthochymus

  • Babu, Sathya (Department of Bioinformatics, School of Bioengineering, SRM University)
  • Received : 2017.07.31
  • Accepted : 2017.09.25
  • Published : 2017.09.30
Download PDF
⟨ Previous Next ⟩

Abstract

Diabetes mellitus has become a major growing public health problem worldwide. More than 90% of all diabetes cases are classified as type 2 diabetes (T2D), which is also known as non-insulin dependent diabetes. Protein tyrosine phosphatase 1B (PTP1B) plays an important role in the negative regulation of insulin signal transduction pathway and has emerged as novel therapeutic strategy for the treatment of type 2 diabetes. PTP1B inhibitors enhance the sensibility of insulin receptor (IR) and have favorable curing effect for insulin resistance-related diseases. Recently twelve anti-diabetic xanthones were isolated from the bark of Garcinia xanthochymus. Hence, in the present study, molecular docking was carried out for these twelve xanthones. The objective of this work is to study the interaction of the newly isolated xanthones with PTP1B. The docking results showed that xanthones have good interactions and has better docking score with PTP1B and suggest LYS120 and ASP181 are the important residues involved in interaction between PTP1B enzyme and the xanthones.

Keywords

References

  1. "About diabetes", World Health Organization, 31 March 2014.
  2. "IDF diabetes atlas", Brussels: International Diabetes Federation, 7th Edition, 2015, http://diabetesatlas.org.
  3. World Health Organization, "Health topics. Diabetes. Fact sheet n 312", Reviewed October 2013.
  4. M. E. Cerf, "Beta cell dysfunction and insulin resistance", Front. Endocrinol., Vol. 4, 2013.
  5. Y. Sahisgo, "${\beta}$-Cell dysfunction: its critical role in prevention and management of type 2 diabetes", World J. Diabetes, Vol. 6, pp.109-124, 2015. https://doi.org/10.4239/wjd.v6.i1.109
  6. N. K. Tonks, "PTP1B: from the sidelines to the front lines!", FEBS Lett., Vol. 546, pp. 140-148, 2003. https://doi.org/10.1016/S0014-5793(03)00603-3
  7. H. Cho, "Protein tyrosine phosphatase 1B (PTP1B) and obesity", Vitam. Horm., Vol. 91, pp. 405-424, 2013.
  8. J. Montalibet and B. P. Kennedy, "Therapeutic strategies for targeting PTP1B in diabetes", Drug Discov. Today. Ther. Strateg., Vol. 2, pp. 129-135, 2005. https://doi.org/10.1016/j.ddstr.2005.05.002
  9. Z.-Y. Zhang and S.-Y. Lee, "PTP1B inhibitors as potential therapeutics in the treatment of type 2 diabetes and obesity", Expert Opin. Investig. Drugs, Vol. 12, pp. 223-s233, 2003. https://doi.org/10.1517/13543784.12.2.223
  10. A. M. Patel, I. S. Anand, and M. A. Suva, "Role of protein tyrosine phosphatase-1B inhibitors in type 2 diabetes mellitus", J. PharmSciTech, Vol. 4, pp.1-5, 2014.
  11. F. Perveen, R. Qureshi, F. L. Ansari, S. Kalsoom, and S. Ahmed, "Investigations of drug-DNA interactions using molecular docking, cyclic voltammetry and UV-Vis spectroscopy", J. Mol. Struct., Vol. 1004, pp. 67-73, 2011. https://doi.org/10.1016/j.molstruc.2011.07.027
  12. B. Sathya, "Molecular docking study of naturallyderived neuraminidase inhibitors isolated from phellinus baumii", J. Chosun Natural Sci., Vol. 8, pp. 209-213, 2015. https://doi.org/10.13160/ricns.2015.8.3.209
  13. M. Thirumurthy, "A docking study of newly found natural neuraminidase inhibitor: erystagallin A", J. Chosun Natural Sci., Vol. 4, pp. 273-277, 2011.
  14. C. G. Gadhe, "Comparative modeling of human Pgp NBD2 and docking and binding mode analysis of 8-geranyl chrysin as a P-gp modulator", J. Chosun Natural Sci., Vol. 5, pp. 18-21, 2012. https://doi.org/10.13160/ricns.2012.5.1.018
  15. SYBYL Software, Tripos Associates Inc, St. Louis, USA, 2006.
  16. The PyMOL Molecular Graphics System, Version 1.7.4 Schrodinger, LLC.
  17. C. N. Nguyen, B. T. D. Trinh, T. B. Tran, L.-T. Nguyen, A. K. Jager, and L. D. Nguyen, "Anti-diabetic xanthones from the bark of Garcinia xanthochymus", Bioorg. Med. Chem. Lett, Vol. 27, pp. 3301-3304, 2017. https://doi.org/10.1016/j.bmcl.2017.06.021
  18. A. N. Jain, "Scoring functions for protein-ligand docking", Curr. Protein Pept. Sci., Vol. 7, pp. 407-420, 2006. https://doi.org/10.2174/138920306778559395
  19. A. N Jain, "Scoring non-covalent protein-ligand interactions: a continuous differentiable function tuned to compute binding", J. Comput. Aided Mol. Des., Vol. 10, pp. 427-440, 1996. https://doi.org/10.1007/BF00124474