Back to the Roots: Prediction of Biologically Active Natural Products from Ayurveda Traditional Medicine

Ayurveda, the traditional Indian medicine is one of the most ancient, yet living medicinal traditions. In the present work, we developed an in silico library of natural products from Ayurveda medicine, coupled with structural information, plant origin and traditional therapeutic use. Following this, we compared their structures with those of drugs from DrugBank and we constructed a structural similarity network. Information on the traditional therapeutic use of the plants was integrated in the network in order to provide further evidence for the predicted biologically active natural compounds. We hereby present a number of examples where the traditional medicinal use of the plant matches with the medicinal use of the drug that is structurally similar to a plant component. With this approach, we have brought to light a number of obscure compounds of natural origin (e.g. kanugin, norruffscine, isoazadirolide) that could provide the basis and inspiration for further lead development. Apart from the identification of novel natural leads in drug discovery, we envisage that this integrated in silico ethnopharmacology approach could find applications in the elucidation of the molecular basis of Ayurveda medicine and in drug repurposing.