Abstract
This study deals with the evaluation of the cyclooxygenase inhibitory activity of flavonoids (tangeritin, morin, rhamnetin, theaflavin, pachypodol, eriodictyol, homoeriodictyol, aromadedrin, okanin) using in silico docking studies. In silico docking studies were carried out using AutoDock 4.2. Three important parameters like binding energy, inhibition constant and intermolecular energy were determined. The results showed that all the selected flavonoids showed binding energy ranging between -8.77 kcalmol-1 to -6.10 kcalmol-1 when compared with that of the standard (-8.30 kcalmol-1). Intermolecular energy (-10.56 kcalmol-1 to -7.89 kcalmol-1) and inhibition constant (373.91 nM to 34.03 µM) of the ligands also coincide with the binding energy. All the selected flavonoids contributed cyclooxygenase inhibitory activity because of its structural parameters. These molecular docking analyses could lead to the further development of potent cyclooxygenase inhibitors.
Highlights
Drug design is an important tool in the field of medicinal chemistry where new compounds are synthesized by molecular or chemical manipulation of the lead moiety in order to produce highly active compounds with minimum steric effect (Cavasotto and Abagyan, 2004)
Python 2.7 - language was downloaded from www.python.com, Cygwin c:\program and Python 2.5 were simultaneously downloaded from www.cygwin.com, Molecular graphics laboratory (MGL) tools and AutoDock4.2 was downloaded from www.scripps.edu, Discovery studio visualizer 2.5.5 was downloaded from www.accelerys.com, Molecular orbital package (MOPAC), Chemsketch was downloaded from www.acdlabs.com
Inhibition constant of the compounds based on their rank
Summary
Drug design is an important tool in the field of medicinal chemistry where new compounds are synthesized by molecular or chemical manipulation of the lead moiety in order to produce highly active compounds with minimum steric effect (Cavasotto and Abagyan, 2004). The structural models of the ligands in the cyclooxygenase binding sites has been carried out, which may facilitate further development of more potent anti-inflammatory agents. AutoDock Tools provide various methods to analyze the results of docking simulations such as, conformational similarity, visualizing the binding site and its energy and other parameters like intermolecular energy and inhibition constant.
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