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The electrophilic and nucleophilic areas have already been shown by Fukui functions. The Non-Linear Optics (NLO) for non-linear optical impacts and the Natural relationship Orbital (NBO) for charge delocalization had been studied. To study the biological activity associated with the title compound, molecular docking is carried out which suggests that the subject molecule may become a membrane permeable inhibitor.Bergapten (5-methoxysporalen) is a furanocoumarin extracted from a few types of citru