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International Journal of Computational Bioinformatics and In Silico Modeling
2014: Volume-3 Issue-1
ISSN: 2320-0634

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ABSTRACT   REFERENCES  
International Journal of Computational Bioinformatics and In Silico Modeling 3(1) 2014: 327-331

Molecular Docking of Terminalia Cuneata on Cholesteryl-Esterase


Rini Abraham1,*, George K. Varghese2, Nisha N.C3 and Sreekumar. S4

1 School of Environmental sciences,Mahatma Gandhi University, Kottayam-686001
2 Department of Botany and Biotechnology, CMS College, Kottayam,
3,4 Saraswathy Thangavelu Centre for Bioinformatics, Jawaharlal Nehru Tropical Botanic Garden & Research Institute, Thiruvananthapuram

* Corresponding Author

ABSTRACT

Cholesteryl esterase is the key enzyme involved in the hydrolysis of lipids and transport of free cholesterol. The hydrolysis of dietary cholesterol ester into cholesterol by cholesteryl esterase in the intestinal lumen is an essential process for its absorption. The reduction of cholesterol absorption by inhibiting cholesteryl esterase is a new target site of intervention for the treatment of hyperlipidaemia. Currently, Statin drugs are prescribed to decrease the serum low density lipid levels, but they have been found to cause many adverse side effects. The above situation necessitated the need to develop suitable phytotherapeutic agents with less frequent side effects. It is expected that phytomedicines developed from indigenous cardiotonic medicinal plantscan offer new dimensions for the management of hyperlipidemia and associated cardiac problems. Terminalia cuneata Roth (syn. Terminalia arjuna Wight & Arn; Family: Combretaceae), is a promising cardiotonic medicinal plant, having wider applications in indigenous systems of medicine. The present study involved molecular docking of pancreatic cholesteryl esterase (1F6W) and 28 phytochemicals reported from Terminalia cuneata Roth. using an automated docking software AutoDock 4.2, GOLD Suite of Programs 5.2 and iGEMDOCK. The 3D structure of cholesteryl esterase (PDB ID: IF6W) and the ligand molecules were retrieved from protein databank, PDB and chemical database, PubChem of NCBI respectively. The 3D structure of phytochemicals that were not available in any databases, were drawn and created using ChemSketch and an online 3D generation tool CORINA respectively. Dempster-Shafer theory (DST) is used to select the high top ranking compounds from different docking tools. Of the 28 molecules, five of them showed best ligand binding energy which are Ellagic acid, Gallic acid, Leucocyanidin, Luteolin and Pyrocatechol. The autodock results were also compared with the GOLD and iGEMDOCK results. By using Dempster-Shafer theory (DST), luteolin identified as best lead compound from the plant T. cuneata. We believe that the luteolin compound from the plant T. cuneata has the potential to regulate the cholesterol level in the blood by limiting the activity of the enzyme, pancreatic cholesteryl esterase.


Copyright © 2014 | AIZEON publishers | All rights reserved

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Citation: Rini Abraham et al. (2014). Molecular Docking of Terminalia Cuneata on Cholesteryl-Esterase. Int J Comput Bioinfo In Silico Model 3(1): 327-331

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