Docking studies: In silico phosphodiesterase inhibitory activity of commercially available flavonoids

  • Arumugam Madeswaran Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, 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
  • Thirumalaisamy Sivashanmugam 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
Keywords: Algorithm, Binding energy, Inhibition constant, Intermolecular energy

Abstract

The objective of the current study is to evaluate the phosphodiesterase inhibitory activity of flavonoids 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 -7.50 kcal/mol to -6.61 kcal/mol when compared with that of the standard  (-4.77 kcal/mol). Inhibition constant (3.17 µM to 14.36 µM) and intermolecular energy (-9.29 kcal/mol to -8.70 kcal/mol) of the ligands also coincide with the binding energy. All the selected flavonoids contributed better phosphodiesterase inhibitory activity because of its structural parameters. Benzopyran ring in the flavonoids are majorly contributed its activity. These molecular docking analyses could lead to the further development of potent phosphodiesterase inhibitors for the treatment of inflammatory diseases.

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Published
2012-05-29
How to Cite
Madeswaran, A., M. Umamaheswari, K. Asokkumar, T. Sivashanmugam, V. Subhadradevi, and P. Jagannath. “Docking Studies: In Silico Phosphodiesterase Inhibitory Activity of Commercially Available Flavonoids”. Bangladesh Journal of Pharmacology, Vol. 7, no. 1, May 2012, pp. 70-75, doi:10.3329/bjp.v7i1.10595.
Section
Research Articles

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