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The phenylketonuria (PKU) disease is an inherited disorder that increases the levels of a substance called phenylalanine in the blood and if not treated, phenylalanine can build up to harmful levels in the body. People with this disorder can't break down the amino acid phenylalanine. This phenylalanine, then builds up in the blood and brain causing intellectual disability and other serious health problems. It is rare but a serious inherited disorder. The main objective of this study is to establish a remedy for the phenylketonuria disease (novel drug leads for phenylketonuria disease’s receptors viz. ASCL1 gene (achaete-scute family bHLH transcription factor 1), GCH1 gene (GTP cyclohydrolase 1) and MAOB (Monoamine Oxidase B)) using phytocompounds from ayurvedic herbs. To achieve this objective we performed virtual screening with phytocompounds from ayurvedic herbs against the phenylketonuria disease’s receptors followed by ADME studies on the phytocompounds selected by virtual screening. Based on the analysis of the results of virtual screening and subsequent ADME studies on the phytocompounds it is seen that curcumin can be successfully considered as novel drug lead for treating phenylketonuria disease.