Research Article | Volume: 8, Issue: 8, August, 2018

Docking Evaluation of Catechin and its Derivatives on Fat Mass and Obesity-Associated (FTO) Protein for Anti-Obesity Agent

Tony Sumaryada Renti Efraim Marimpola Simamora Laksmi Ambarsari   

Open Access   

Published:  Aug 31, 2018

DOI: 10.7324/JAPS.2018.8810

In this paper, we report the docking analysis and performance of catechin and its derivatives in inhibiting the FTO (Fat mass and obesity-associated) protein for controlling the obesity problem. The results show that Arg-52 and Tyr-39 residues play role in hydrogen binding, while Trp-42, Pro-47, and Ile-50 play role in hydrophobic interactions between ligands and the FTO enzyme. All catechin and its derivatives, except epicatechin, show a promising potential as FTO inhibitor as shown by their binding affinity (ΔG) values which are lower than the binding affinity of the patented drug, orlistat (−6.2 kCal/mol). The gallocatechin compound was found to be the best FTO inhibitor with the binding affinity of ΔG = −7.70 kCal/mol and the binding site similarity to orlistat of 63.6%.

Keyword:     Catechin derivatives green tea FTO protein obesity molecular docking.


Sumaryada T, Simamora REM, Ambarsari L. Docking Evaluation of Catechin and its Derivatives on Fat Mass and Obesity-Associated (FTO) Protein For Anti-Obesity Agent. J App Pharm Sci, 2018; 8(08): 063-068.

Copyright: © The Author(s). This is an open-access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Balachandran C, Kumar PS, Arun Y, Duraipandiyan V, Sundaram RL, Vijayakumar A, Balakrishna K, Ignacimuthu S, Al-Dhabi NA, Perumal PT. Antimicrobial, antioxidant, cytotoxic and molecular docking properties of N-benzyl-2, 2, 2-trifluoroacetamide. Applied Nanoscience. 2015; 5(2):207-216.

Cabrera C, Artacho R, Giménez R. Beneficial effects of green tea-a review. Journal of American College Nutrition. 2006; 25:79-99.

Cui F, Yang K, Li Y. Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation. PLoS ONE. 2015; 10(5):e0125848.

Drew BS, Dixon AF, Dixon JB. Obesity management: update on orlistat. Vasc Health Risk Manag. 2007; 3(6):817-21.

Gerken T. The obesity-associated FTO gene encodes a 2-oxoglutarate-dependent nucleic acid demethylase. Science. 2007; 318:1469-1472.

Han Z, Niu T, Chang J, Lei X, Zhao M, Wang Q, Cheng W, Wang J, Feng Y, Chai J. Crystal structure of the FTO protein reveals basis for its substrate specifity. Nature. 2010; 464:1205-1208.

Kumar D, Poornima M, Kushwaha RN, Won TJ, Ahn C, Kumar CG, Jang K, Shin DS. Antimicrobial and docking studies of (−)-catechin derivatives. Journal of the Korean Society for Applied Biological Chemistry. 2015; 58(4):581-585.

Laskowski RA, Swindells MB. LigPlot+: Multiple Ligand– Protein Interaction Diagrams For Drug Discovery. Journal of Chemical Information and Modeling. 2011; 51(10): 2778-2786.

Lee LS, Kim SH, Kim YB, Kim YC. Quantitative analysis of major constituents in green tea with different plucking periods and their antioxidant activity. Molecules. 2014; 19(7):9173-9186.

Lipinski CA. Drug-like properties and the causes of poor solubility and poor permeability. Journal of Pharmacological and Toxicological Methods. 2000; 44:235-249.

Lobstein T, Brinsden H, Gill T, Kumanyika S, Swinburn B. Comment: obesity as a disease – some implications for the World Obesity Federation's advocacy and public health activities. Obesity Reviews. 2017; 18:724-726.

Mohammed A, Al-Numair KS, Balakrishnan A. Docking studies on the interaction of flavonoids with fat mass and obesity associated protein. Pakistan Journal of Pharmaceutical Sciences. 2015; 28(5):1647-1653.

Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry. 2009; 30(16):2785-2791.

Murase T, Nagasawa A, Suzuki J, Hase T, Tokimitsu I. Beneficial effects of tea catechins on diet-induced obesity: stimulation of lipid catabolism in the liver. International Journal of Obesity. 2002; 26(11):1459.

Ren T, Zhang L, Wang J, Song C, Wang R, Chang J. Study on the interaction of taiwaniaquinoids with FTO by spectroscopy and molecular modeling. Journal of Biomolecular Structure and Dynamics. 2016; 35(14):3182-3193.

Reygaert WC. The antimicrobial possibilities of green tea. Frontiers in microbiology. 2014; 5(434):1-8.

Sudeep HV, Shyam PK. Computational studies on the antiobesity effect of polyphenols from pomegranate leaf. Journal of Chemical and Pharmaceutical Research. 2014; 6(9):278-281.

Trott O, Olson AJ. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry. 2010; 31(2):455- 461.

Wang Z, Wang N, Han X, Wang R, Chang J. Interaction of two flavonols with fat mass and obesity-associated protein investigated by fluorescence quenching and molecular docking. Journal of Biomolecular Structure and Dynamics. 2017; DOI: 10.1080/07391102.2017.1388287.

Whitlock G, Lwington S, Sherliker P, Clarke R, Emberson J, Halsey J, Qizilbash N, Collins R, Peto R. Body-mass index and cause-specific mortality in 900 000 adults: collaborative analyses of 57 prospective. The Lancet. 2009; 373(9669):1083-1096.

Zhang L, Re T, Wang Z, Wang R, Chang J. Lambert JD, Ju J, Lu G, Sang S. Comparative study of the binding of 3 flavonoids to the fat mass and obesity-associated protein by spectroscopy and molecular modeling. Journal of Molecular Recognition. 2017; 30:e2606.

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