Discovery of potential cholesterol esterase inhibitors using in silico docking studies

  • Thirumalaisamy Sivashanmugam Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil Nadu
  • Soundararajan Muthukrishnan Department of Pharmacology, SankaralingamBhuvaneshwari College of Pharmacy, Sivakasi, Tamil Nadu
  • Muthuswamy Umamaheswari Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil Nadu
  • Kuppusamy Asokkumar Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil Nadu
  • Varadharajan Subhadradevi Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil Nadu
  • Puliyath Jagannath Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil Nadu
  • Arumugam Madeswaran Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil Nadu
Keywords: Cholesterol Esterase, Flavonoids, Binding energy, Inhibition constant, Dockingstudies, AutoDock Tools

Abstract

New drug discovery is considered broadly in terms of two kinds of investigational activities such as exploration and exploitation. This study deals with the evaluation of the cholesterol esterase inhibitory activity of flavonoids apigenin, biochanin, curcumin, diosmetin, epipervilline, glycitein, okanin, rhamnazin and tangeritin using in silico docking studies. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. The results showed that all the selected flavonoids showed binding energy ranging between -7.08 kcal/mol to -5.64 kcal/mol when compared with that of the standard compound gallic acid (-4.11 kcal/mol). Intermolecular energy (-9.13 kcal/mol to -7.09 kcal/mol) and inhibition constant (6.48 µM to 73.18 µM) of the ligands also coincide with the binding energy. All the selected flavonoids contributed cholesterol esterase inhibitory activity, these molecular docking analyses could lead to the further develop-ment of potent cholesterol esterase inhibitors for the treatment of obesity.

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Author Biography

Thirumalaisamy Sivashanmugam, Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, Tamil Nadu
Lecturer

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Published
2013-05-13
How to Cite
Sivashanmugam, T., S. Muthukrishnan, M. Umamaheswari, K. Asokkumar, V. Subhadradevi, P. Jagannath, and A. Madeswaran. “Discovery of Potential Cholesterol Esterase Inhibitors Using in Silico Docking Studies”. Bangladesh Journal of Pharmacology, Vol. 8, no. 3, May 2013, pp. 223-9, doi:10.3329/bjp.v8i3.14521.
Section
Research Articles