MOLECULAR DOCKING STUDIES OF ANTIDIABETIC ACTIVITY OF CINNAMON COMPOUNDS
Abstract
ABSTRACTÂ
 Objective: Diabetes mellitus is a prevailing problem in most of the countries. It occurs due to the lack of insulin or production of insufficient amount by pancreatic islets. Insulin is essential for maintaining blood glucose levels and hence is essential in the body. When inadequate amount of insulin is produced it has to be compensated by administration of insulin injections which is a painful procedure. To supplement the insulin needs, small molecules that can be administered through oral route and can mimic insulin action are considered in the present study. The objective of the present study is to perform In silico analysis of Cinnamon compounds to understand their insulin mimetic activity.
Methods: Docking studies are essential to understand the interaction between the protein and the ligands. In our study we have selected the insulin receptor as the crucial protein and ligands from Cinnamon. QSAR, Toxicity and ADMET properties of these compounds are calculated using Osiris property calculator, Molinspiration, and preADMET calculator. Docking studies were performed using Autodock 4.0 and Argus Lab 4.0.
Results:Â Based on these properties out of 10 compounds- we have selected 2 best compounds which had no side effects and were docked with insulin receptor .The energy values obtained for 3, 4, 5-trimethoxy cinnamic acid is -6.6 and for 2-chloro cinnamic acid is -8.3 kcal/mol. Autodock results indicate that these ligands interact with crucial residues in the active site region.
Conclusion: From the Argus lab and Autodock studies, the best pose was obtained with least energy value from which it can be hypothesized that these 2 compounds can be considered as potential activators of insulin receptor. Further wet lab studies have to be performed to confirm the properties of these 2 compounds.
Key Words:Â Cinnamon, Diabetes, Docking, Insulin mimetics ,Insulin receptor.
Downloads
References
REFERENCES
Whiting Dr, Guariguata L, Weil C, Shaw j. IDF Diabetes atlas: Global estimates of the prevalence of diabetes for 2011 and 2030. Diabetes Res Clin Pract 2011; 94: 311-321.
Kim S, et al. Anti-diabetic effect of cinnamon extract on blood glucose in db/db mice. J Ethnopharmacology 2006; 104: 119-123.
Jarvill-Taylor K, et al. A hydroxchalcone derived from cinnamon functions as a mimetic for insulin in 3T3-L1 adipocytes. J Am Coll Nutr. 2001; 20(4): 327-336.
Christensen JG, Zou HY, Arango ME,et al. Cytoreductive antitumor activity of PF-2341066, a novel inhibitor of anaplastic lymphoma kinase and c-Met, in experimental models of anaplastic large-cell lymphoma. Mol Cancer Ther 2007; 6: 3314-3322.
Berman, HM. "The Protein Data Bank: a historical perspective". Acta Crystallographica Section Foundations of Crystallography January 2008; A64 (1): 88–95
Johansson, MU, Zeote V, Michielin O and Guex N. Defining and searching for structural motifs using deepviews/swiss-pdb viewer BMC Bioinformatics, 13:173
Ertl P, Rohde B, Selzer P., Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties. J. Med. Chem. 43, 2000, 3714-3717
SK Balani, GT Miwa, LS Gan, JT Wu, FW Lee. "Strategy of utilizing in vitro and in vivo ADME tools for lead optimization and drug candidate selection". Curr Top Med Chem 2005; 5 (11): 1033–1038
A. Chikhi and A. Bensegueni, Docking efficiency comparison of Surflex, a commercial package and Arguslab, a licensable freeware,†Journal of Computer Science & Systems Biology, vol. 1, pp. 81–86, 2008
Srivastava V, Kumar A, Mishra BN, Siddiqi MI. Molecular docking studies on DMDP derivatives as human DHFR inhibitors. Department of Biotechnology, Institute of Engineering and Technology 4: 180-188
Published
How to Cite
Issue
Section
The publication is licensed under CC By and is open access. Copyright is with author and allowed to retain publishing rights without restrictions.