New drug discovery is considered broadly in terms of two kinds of investigational activities such as exploration and exploitation. The current study deals with the evaluation of the cyclooxygenase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like Peonidin, Robinetin, Isorhamnetin, Biochanin, Herbacetin, Butein, Fisetin, Apigenin, Baicalin were selected. Celecoxib, a known cyclooxygenase inhibitor was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. 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 -8.39 kcal/mol to -6.42 kcal/mol when compared with that of the standard (-8.30 kcal/mol). Intermolecular energy (-10.18 kcal/mol to -8.21 kcal/mol) and inhibition constant (708.47 nM to 19.52 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 for the treatment of inflammation.
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