Docking studies: In silico aldose reductase inhibitory activity of commercially available flavonoids

Authors

  • Muthuswamy Umamaheswari Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore
  • C. S. Aji Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore
  • Kuppuswamy Asokkumar Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore
  • Thirumalaisamy Sivsshanmugam Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore
  • Varadharajan Subhadradevi Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore
  • Puliyath Jagannath Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore
  • Arumugam Madeswaran Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore

DOI:

https://doi.org/10.3329/bjp.v7i2.10779

Keywords:

Flavonoids, Binding energy, Inhibition constant, Intermolecular energy.

Abstract

New drugs for the inhibition of the enzyme aldose reductase are in development and they have to be screened before being considered for preclinical and clinical evaluation. The current study deals with the evaluation of the cyclooxygenase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like bergapten, buceracidin-B, dorsilurin-F, communin-A, and coumestrol were selected. Epalrestat, a known aldose reductase inhibitor was used as the standard. Docking results showed that all the selected flavonoids showed binding energy ranging between -7.91 kcal/mol to  -5.08 kcal/mol when compared with that of the standard (-5.59 kcal/mol). Intermolecular energy (-9.11 kcal/mol to -8.66 kcal/mol) and inhibition constant (1.58 µM to 187.37 µM) of the ligands also coincide with the binding energy. Communin-A contributed better aldose reductase inhibitory activity because of its structural parameters.

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Author Biographies

Muthuswamy Umamaheswari, Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore

Professor

Kuppuswamy Asokkumar, Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore

Professor

Thirumalaisamy Sivsshanmugam, Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore

Lecturer

Varadharajan Subhadradevi, Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore

Lecturer

Puliyath Jagannath, Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore

Lecturer

Arumugam Madeswaran, Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore

Lecturer

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Additional Files

Published

2012-06-13

How to Cite

Umamaheswari, M., C. S. Aji, K. Asokkumar, T. Sivsshanmugam, V. Subhadradevi, P. Jagannath, and A. Madeswaran. “Docking Studies: In Silico Aldose Reductase Inhibitory Activity of Commercially Available Flavonoids”. Bangladesh Journal of Pharmacology, vol. 7, no. 2, June 2012, pp. 108-13, doi:10.3329/bjp.v7i2.10779.

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Research Articles