Lumazine synthase plays an important role in the synthesis of riboflavin in various fungi which act as important metabolic enzyme for their growth. Human being do not synthesize the riboflavin in their body and are totally depend on external supply, so lumazine synthase can act as an attractive target for antifungal drug design. Twenty five analogs displaying inhibition of fungal species were selected to develop models for establishing three-dimensional quantitative structure-activity relationships (3D-QSAR). The docking simulations haves been carried out for identification of the inhibitory mechanism of synthesized molecules. The molecules were found to show good fit with the lumazine synthase PDB, indicating the inhibition of the fungal species was due to probable inhibition of lumazine synthase.
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