Drug discovery is a lengthy and costly process which aims at bringing in a novel therapeutic molecule for the treatment of various diseases. In the present study, various chalcone oxide derivatives were designed to inhibit soluble epoxide hydrolase enzyme (sEH). Lipinski’s rule of five and absorption, distribution, metabolism, elimination and toxicity (ADMET) properties of the compounds were calculated using molinspiration server and Accord for excel software respectively. All 60 compounds have passed the Lipinski’s rule of five and only 14 compounds showed considerable ADMET properties. These 14 compounds were subjected to molecular docking studies using AutoDock 4.2 in order to rationalize the possible interactions between test compounds and the active site of human soluble epoxide hydrolase enzyme (1ZD3). Binding energy, intermolecular energy and inhibition constant were the main parameters taken into consideration in this study. The binding energies ranged from -7.46 to -6.44 Kcal/mol and the structural activity relationship of these compounds was also studied. Based on the docking studies, ((4-acetamido)-(4’-hydroxy)-3’-(morpholino)-sulphonyl) (2E)-1, 3-diphenylprop-2-oxirane-1-one compound was synthesized and structural properties was studied.
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